Paddlehwheel-type Diruthenium(III,III) Tetrakis(2-aminopyridinate) … · 2019-06-24 · Electronic Supporting Information (ESI) Paddlehwheel-type Diruthenium(III,III) Tetrakis(2-aminopyridinate)

Electronic Supporting Information (ESI) Paddlehwheel-type Diruthenium(III,III) Tetrakis(2-aminopyridinate) Complexes with NIR Absorption Features: Combined Experimental and Theoretical Study Yusuke Kataoka,a,* Nanako Imasaki,a Kazuki Arakawa,a Natsumi Yano,a Hiroshi Sakiyama,b

Tamotsu Sugimori,c Minoru Mitsumi,d Makoto Handaa

a. Department of Chemistry, Interdisciplinary Graduate School of Science and Engineering,

Shimane University, 1060, Nishikawatsu, Matsue, 690-8504, Japan.

E-mail: [email protected]

b. Department of Science, Faculty of Science, Yamagata University, 1-4-12, Kojirakawa, Yamagata,

990-8560, Japan.

c. Institute of Liberal Arts and Sciences, University of Toyama, 2630, Sugitani, Toyama, 930-0194, Japan.

d. Department of Chemistry, Faculty of Science, Okayama University of Science, 1-1, Ridaicho,

Kita-ku, Okayama, 700-005, Japan.

Contents Figure S1. Frontier and subfrontier MOs of complex [1].

Figure S2. Frontier and subfrontier MOs of complex [2].

Figure S3. Diffuse reflectance spectrum of complex [1].


Table S1. Selected structural parameters (length: Å, angle: º) of crystal structure of complex [1].


Table S3. Coordinate of optimized geometry of cis-2:2-[Ru2(amp)4Cl2] ([1]) in the singlet state.

Table S4. Coordinate of optimized geometry of cis-2:2-[Ru2(amp)4Cl2] ([1]) in the triplet state.

Table S5. Coordinate of optimized geometry of cis-2:2-[Ru2(amp)4Cl2] ([1]) in the quintet state.

Electronic Supplementary Material (ESI) for Dalton Transactions.This journal is © The Royal Society of Chemistry 2019

Table S6. Coordinate of optimized geometry of trans-2:2-[Ru2(amp)4Cl2] in the singlet state.

Table S7. Coordinate of optimized geometry of trans-2:2-[Ru2(amp)4Cl2] in the triplet state.

Table S8. Coordinate of optimized geometry of trans-2:2-[Ru2(amp)4Cl2] in the quintet state.

Table S9. Coordinate of optimized geometry of 3:1-[Ru2(amp)4Cl2] in the singlet state.

Table S10. Coordinate of optimized geometry of 3:1-[Ru2(amp)4Cl2] in the triplet state.

Table S11. Coordinate of optimized geometry of 3:1-[Ru2(amp)4Cl2] in the quintet state.




Table S15. Coordinate of optimized geometry of cis-2:2-[Ru2(ammp)4Cl2] ([2]) in the singlet state.

Table S16. Coordinate of optimized geometry of cis-2:2-[Ru2(ammp)4Cl2] ([2]) in the triplet state.

Table S17. Coordinate of optimized geometry of cis-2:2-[Ru2(ammp)4Cl2] ([2]) in the quintet state.

Table S18. Coordinate of optimized geometry of trans-2:2-[Ru2(ammp)4Cl2] in the singlet state.

Table S19. Coordinate of optimized geometry of trans-2:2-[Ru2(ammp)4Cl2] in the triplet state.

Table S20. Coordinate of optimized geometry of trans-2:2-[Ru2(ammp)4Cl2] in the quintet state.

Table S21. Coordinate of optimized geometry of 3:1-[Ru2(ammp)4Cl2] in the singlet state.

Table S22. Coordinate of optimized geometry of 3:1-[Ru2(ammp)4Cl2] in the triplet state.

Table S23. Coordinate of optimized geometry of 3:1-[Ru2(ammp)4Cl2] in the quintet state.




Table S27. Result of TDDFT calculation of complex [1].

Table S28. Result of TDDFT calculation of complex [2].







Bond lengths (Å) Ru(1)-Ru(1') 2.3364(6) C(1)-N(1) 1.374(4) Ru(1)-Cl(1) 2.5434(8) C(1)-N(2) 1.327(3) Ru(1)-N(1) 2.082(2) C(5)-N(1) 1.354(3) Ru(1)-N(2') 2.001(2) C(6)-N(3) 1.370(3) Ru(1)-N(3) 2.068(2) C(6)-N(4) 1.339(3) Ru(1)-N(4') 1.997(2) C(10)-N(3) 1.359(3) Bond angle (˚) Ru(1')-Ru(1)-Cl(1) 170.33(2) N(1)-Ru(1)-N(3) 86.38(9) N(1)-Ru(1)-Cl(1) 95.24(6) N(1)-Ru(1)-N(4') 90.27’9) N(2)-Ru(1)-Cl(1) 86.76(7) N(2')-Ru(1)-N(4') 94.78(9) N(3)-Ru(1)-Cl(1) 95.67(6) N(2')-Ru(1)-N(3) 88.53(9) N(4)-Ru(1)-Cl(1) 85.78(7)

Bond lengths (Å) Ru(1)-Ru(1') 2.3336(6) C(1)-N(1) 1.364(5) Ru(1)-Cl(1) 2.5262(11) C(1)-N(2) 1.318(5) Ru(1)-N(1) 2.079(3) C(5)-N(1) 1.354(5) Ru(1)-N(2') 2.004(3) C(7)-N(3) 1.368(6) Ru(1)-N(3) 2.076(4) C(7)-N(4) 1.325(5) Ru(1)-N(4') 1.999(3) C(11)-N(3) 1.360(5) Bond angle (˚) Ru(1')-Ru(1)-Cl(1) 171.35(3) N(1)-Ru(1)-N(3) 87.81(13) N(1)-Ru(1)-Cl(1) 95.97(10) N(1)-Ru(1)-N(4') 87.92(13) N(2)-Ru(1)-Cl(1) 85.36(10) N(2')-Ru(1)-N(4') 93.38(13) N(3)-Ru(1)-Cl(1) 93.24(10) N(2')-Ru(1)-N(3) 90.86(13) N(4)-Ru(1)-Cl(1) 88.58(11)

Table S3. Coordinate of optimized geometry of cis-2:2-[Ru2(amp)4Cl2] ([1]) in the singlet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.37877483

Cl 0.65840434 0 -2.3658047

Cl -0.65796017 0.03182228 4.74416139

N -1.51761114 -1.41066688 -0.12465902

N -1.4052371 -1.42460575 2.18195585

H -1.79968375 -1.77841941 3.04895185

N -1.44414484 1.48406417 -0.13239069

N -1.33876796 1.48917509 2.17418637

H -1.7194553 1.85888815 3.04045761

C -1.96831139 -1.90301766 1.07240009

C -3.00461933 -2.8795717 1.07817505

H -3.35488643 -3.25964346 2.0328846

C -3.53915142 -3.31524336 -0.1073271

H -4.33122282 -4.05881114 -0.10409637

C -3.05675439 -2.79739654 -1.32407602

H -3.4505012 -3.1260482 -2.27877265

C -2.05306822 -1.85584819 -1.28000142

H -1.62090779 -1.42648545 -2.17854791

C -1.88025596 1.99014955 1.06398667

C -2.87927321 3.00470567 1.07104985

H -3.2200698 3.39232384 2.02614519

C -3.39254812 3.46513725 -0.11463781

H -4.15754744 4.23655936 -0.11097822

C -2.92319466 2.9361804 -1.3313799

H -3.29965871 3.28418264 -2.28622046

C -1.9557707 1.95702416 -1.28735943

H -1.53570948 1.51736355 -2.1866871

N 1.51213412 1.41317054 2.51289053

N 1.40812281 1.42307933 0.20613114

H 1.80236133 1.77873646 -0.6599523

N 1.44997316 -1.48189737 2.5014341

N 1.3358051 -1.49044992 0.19495587

H 1.71666415 -1.85809288 -0.67238154

C 1.96773649 1.90285461 1.31681104

C 3.003456 2.87991789 1.31099537

H 3.35805004 3.25625019 0.35641171

C 3.53196473 3.32116029 2.49727884

H 4.32348839 4.06533261 2.4947149

C 3.04381107 2.80806764 3.71347185

H 3.43245926 3.14101873 4.66879623

C 2.0412578 1.86498357 3.66829517

H 1.60517599 1.43935727 4.56666451

C 1.88099269 -1.9902532 1.30393389

C 2.8808015 -3.00413103 1.29661266

H 3.21699453 -3.39514658 0.34126097

C 3.40068888 -3.45921016 2.48134451

H 4.166412 -4.2298887 2.47676738

C 2.9374344 -2.92589514 3.69878731

H 3.31942918 -3.26976714 4.65289934

C 1.96856687 -1.94846143 3.65616312

H 1.55270253 -1.50552082 4.55587614

Table S4. Coordinate of optimized geometry of cis-2:2-[Ru2(amp)4Cl2] ([1]) in the triplet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34803458

Cl 0.50198594 0 -2.45514974

Cl -0.50414268 0.00026308 4.79465264

N -1.52779389 -1.42701888 -0.07468441

N -1.40192272 -1.42091341 2.22530915

H -1.76969565 -1.76951978 3.10578625

N -1.47432942 1.48578819 -0.06740928

N -1.34601141 1.47357265 2.2322002

H -1.70303554 1.83058231 3.1136776

C -1.9710535 -1.91487907 1.12616455

C -3.00047153 -2.8968609 1.1506583

H -3.34040546 -3.27043312 2.11156728

C -3.54166351 -3.34509684 -0.02759827

H -4.32929618 -4.09316995 -0.01324887

C -3.07013759 -2.8328844 -1.24988803

H -3.46892029 -3.16953149 -2.19970831

C -2.06997716 -1.8853454 -1.2215836

H -1.6490478 -1.46096964 -2.12778056

C -1.90156094 1.98535086 1.13427548

C -2.90277012 2.99593543 1.16158439

H -3.23106849 3.37713988 2.12355288

C -3.43414198 3.45953415 -0.01526068

H -4.20180126 4.22805187 0.00136464

C -2.97837941 2.93623947 -1.23867314

H -3.36911851 3.28486516 -2.18752264

C -2.00464095 1.96143524 -1.21293322

H -1.59692478 1.52789758 -2.12088301

N 1.53271624 1.41515844 2.43004576

N 1.41234171 1.41729621 0.12915926

H 1.79165381 1.75596601 -0.74974336

N 1.47970501 -1.47387683 2.42296451

N 1.35650722 -1.47058114 0.12245194

H 1.72609164 -1.81746359 -0.75733206

C 1.98804079 1.89646691 1.23103519

C 3.03464303 2.86086801 1.21081623

H 3.38509189 3.22817288 0.25124585

C 3.57844024 3.29982242 2.39084145

H 4.37886169 4.03433494 2.37937156

C 3.09413307 2.79528086 3.61185922

H 3.49514295 3.12519507 4.56311207

C 2.07986912 1.86416221 3.57931279

H 1.64989669 1.44491418 4.48354263

C 1.91953764 -1.96706858 1.22322016

C 2.93908236 -2.95989227 1.20030277

H 3.27864122 -3.33467195 0.23969272

C 3.4731493 -3.41423745 2.37901293

H 4.25442698 -4.16905031 2.36537756

C 3.00352082 -2.89894637 3.60111462

H 3.39634404 -3.24107655 4.55147603

C 2.01483546 -1.94057724 3.57097713

H 1.5971462 -1.51248996 4.47687603

Table S5. Coordinate of optimized geometry of cis-2:2-[Ru2(amp)4Cl2] ([1]) in the quintet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.35589055

Cl 0.41582061 0 -2.4681838

Cl -0.41582233 0 4.82407623

N -1.55946364 -1.45949144 -0.04870593

N -1.37484452 -1.44012638 2.2525006

H -1.72353995 -1.7879089 3.1403218

N -1.5208072 1.50198894 -0.04289936

N -1.33513849 1.47700791 2.25788091

H -1.6770905 1.82929291 3.14649995

C -1.963467 -1.9475468 1.15946462

C -2.96824997 -2.94549144 1.20857077

H -3.27890549 -3.32950245 2.17519784

C -3.52916824 -3.40719889 0.03809742

H -4.30147969 -4.17060662 0.07470369

C -3.09900834 -2.89276193 -1.19192497

H -3.51467662 -3.23400368 -2.13261804

C -2.11113915 -1.9252748 -1.18109378

H -1.7159963 -1.49196405 -2.09510423

C -1.91469671 1.9966793 1.1658157

C -2.90093657 3.01286895 1.21668465

H -3.20411526 3.40110833 2.18400146

C -3.45524425 3.48502739 0.04718593

H -4.21445875 4.26139236 0.08529703

C -3.03526132 2.96419238 -1.18354205

H -3.4456143 3.31355625 -2.12360105

C -2.06485482 1.97918805 -1.17441424

H -1.67886113 1.54072697 -2.08994726

N 1.55946345 1.45949127 2.40459626

N 1.37484561 1.4401251 0.10338928

H 1.72354231 1.78790784 -0.78443123

N 1.52080767 -1.50198773 2.39879024

N 1.33513789 -1.47700843 0.09800902

H 1.67709031 -1.82929443 -0.79060931

C 1.96346714 1.94754574 1.19642585

C 2.96825022 2.94549088 1.14731991

H 3.27890639 3.32950146 0.18069287

C 3.52916754 3.40719937 2.31779372

H 4.30147883 4.17060728 2.28118787

C 3.09900647 2.89276294 3.54781618

H 3.51467356 3.23400531 4.48850966

C 2.11113726 1.92527541 3.53698435

H 1.71599319 1.49196562 4.45099515

C 1.914697 -1.99667846 1.19007458

C 2.90093773 -3.0128678 1.13920557

H 3.2041162 -3.40110754 0.1718888

C 3.45524641 -3.48502555 2.30870449

H 4.21446134 -4.26139013 2.27059353

C 3.03526358 -2.96419029 3.53943264

H 3.44561688 -3.31355349 4.47949181

C 2.06485527 -1.97918556 3.53030546

H 1.67886131 -1.54072437 4.44583875

Table S6. Coordinate of optimized geometry of trans-2:2-[Ru2(amp)4Cl2] in the singlet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.38391929

Cl 0.05600973 0 -2.52767152

Cl -0.02408413 0.04009067 4.9102118

N -2.10266022 -0.32596607 2.32347408

N -1.97516998 -0.28815918 0.01879718

H -2.46718514 -0.36108142 -0.86596388

N -0.30740629 2.0995284 0.03775315

N -0.3022889 1.97476284 2.34166653

H -0.38309107 2.46778951 3.22542386

C -2.73316148 -0.4157859 1.11162989

C -4.13444227 -0.6372108 1.04700242

H -4.6029795 -0.70314128 0.06988335

C -4.86272088 -0.76399459 2.20379292

H -5.93470396 -0.93444912 2.15792438

C -4.20464883 -0.67117821 3.43863876

H -4.73588832 -0.76474734 4.37869753

C -2.84216605 -0.45402457 3.44549947

H -2.28598918 -0.37233343 4.37186865

C -0.41113908 2.73224177 1.24739701

C -0.62702092 4.13485178 1.30598627

H -0.70509085 4.60581428 2.28101308

C -0.733033 4.86077912 0.14569316

H -0.89901571 5.93366259 0.18677859

C -0.62454526 4.19987573 -1.08666142

H -0.70114806 4.73032787 -2.0286802

C -0.41461278 2.8363162 -1.08792856

H -0.32316677 2.27543142 -2.01054178

N 2.09612058 0.3158095 2.35076307

N 1.97784294 0.28336397 0.0461873

H 2.47502599 0.34822877 -0.83652202

N 0.30088407 -2.10299365 0.0541501

N 0.30082564 -1.97481991 2.35984072

H 0.38118743 -2.46753662 3.24352745

C 2.73274535 0.40019869 1.14153192

C 4.13721813 0.60411916 1.08386707

H 4.61092501 0.66645872 0.10902213

C 4.8612918 0.71799883 2.2444549

H 5.93562892 0.87445897 2.20419583

C 4.19637695 0.62994329 3.47636239

H 4.72503419 0.71401399 4.41875395

C 2.83116643 0.4310015 3.47700676

H 2.26838498 0.35593547 4.39995788

C 0.40319347 -2.73388963 1.26505504

C 0.60830364 -4.13793366 1.32666519

H 0.68630556 -4.60627062 2.30303394

C 0.70185106 -4.8690427 0.16864275

H 0.85844362 -5.94322007 0.21236903

C 0.59226454 -4.21102415 -1.06500794

H 0.65908468 -4.74446876 -2.00610375

C 0.39540398 -2.84553198 -1.06934682

H 0.30732254 -2.28834625 -1.99447521

Table S7. Coordinate of optimized geometry of trans-2:2-[Ru2(amp)4Cl2] in the triplet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.33830452

Cl 0.02685954 0 -2.54836603

Cl -0.01646422 -0.01038881 4.86979771

N -1.94477884 0.86175631 2.287119

N -1.8250807 0.81135225 -0.01485291

H -2.27510111 1.00709572 -0.90318426

N 0.86488349 1.94437868 0.05434668

N 0.80694545 1.82118662 2.35419252

H 1.00295676 2.26980698 3.24402827

C -2.52999108 1.11960667 1.07570184

C -3.83015577 1.68954051 1.01380114

H -4.2641321 1.88015034 0.03708056

C -4.50492777 1.98452521 2.17144432

H -5.49943513 2.41972776 2.12818173

C -3.89362465 1.71654091 3.40581455

H -4.38655555 1.93196888 4.34672624

C -2.63068934 1.16296111 3.4112877

H -2.11475436 0.9358867 4.3366075

C 1.12025022 2.52852368 1.26708231

C 1.69044826 3.82799116 1.33112127

H 1.87932697 4.26140125 2.30837418

C 1.98692314 4.50346675 0.17363541

H 2.42211287 5.4978577 0.21778319

C 1.72039055 3.89284561 -1.0608827

H 1.93744301 4.38648026 -2.00101268

C 1.16635094 2.62891092 -1.06879864

H 0.9406305 2.11186964 -1.99402401

N 1.93974306 -0.86008104 2.30196168

N 1.82506207 -0.81518646 -0.00032021

H 2.27507372 -1.01759497 -0.88731804

N -0.86423209 -1.93906911 0.04374365

N -0.81022823 -1.82203928 2.34467871

H -1.01022864 -2.27133526 3.23322394

C 2.52588641 -1.12457015 1.09216985

C 3.82331046 -1.70160254 1.03464964

H 4.25776021 -1.89810608 0.05930845

C 4.49461295 -1.9948591 2.19457158

H 5.48685083 -2.43554145 2.15484154

C 3.882991 -1.71783636 3.42707039

H 4.37384282 -1.93174372 4.36940316

C 2.62278665 -1.15823185 3.42873075

H 2.10576763 -0.92520003 4.35195744

C -1.12304575 -2.52555004 1.25486582

C -1.69851161 -3.82309018 1.31351508

H -1.88988018 -4.25901853 2.28917889

C -1.99778501 -4.4930938 0.15368935

H -2.43756379 -5.48560756 0.19396857

C -1.72810072 -3.87945639 -1.07882508

H -1.9467909 -4.36864283 -2.02092034

C -1.16798374 -2.61834647 -1.08224922

H -0.93858717 -2.10034344 -2.00607864

Table S8. Coordinate of optimized geometry of trans-2:2-[Ru2(amp)4Cl2] in the quintet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34642272

Cl 0.01074639 0 -2.53870731

Cl -0.01043809 -0.00301211 4.88280486

N -1.48299773 1.55852718 2.28950889

N -1.37219889 1.44635429 -0.01260328

H -1.71018828 1.79719534 -0.90337255

N 1.56297361 1.47854225 0.05627497

N 1.44482895 1.3742994 2.35844899

H 1.7969166 1.7112102 3.24925844

C -1.91505716 2.01155314 1.07505904

C -2.89392275 3.03330882 1.00523431

H -3.21962093 3.37413279 0.02736973

C -3.40949461 3.57024182 2.16298878

H -4.16062167 4.3535614 2.11174105

C -2.95582658 3.09612456 3.39887614

H -3.33191752 3.48756202 4.33684584

C -1.99917008 2.09746928 3.40930213

H -1.61034051 1.69028022 4.33586957

C 2.01402641 1.91287756 1.2708192

C 3.0372871 2.89014004 1.34062792

H 3.37610185 3.2181058 2.31843708

C 3.57759761 3.40189829 0.18270622

H 4.36195413 4.1519562 0.23404417

C 3.10574282 2.94576391 -1.05309238

H 3.50043877 3.31875046 -1.99092051

C 2.10528989 1.99087007 -1.06343862

H 1.69882427 1.59964472 -1.98926639

N 1.481334 -1.55640591 2.29585966

N 1.36936543 -1.4502966 -0.00690087

H 1.70352079 -1.80721736 -0.89679578

N -1.55822413 -1.47708223 0.04914068

N -1.44755446 -1.37384518 2.35255312

H -1.80157612 -1.7114642 3.2422473

C 1.90994888 -2.01505083 1.08207894

C 2.8840861 -3.04159669 1.0141033

H 3.20627995 -3.38717864 0.03673359

C 3.39999629 -3.57597103 2.17275505

H 4.14753627 -4.36281513 2.12297432

C 2.95144394 -3.09455018 3.40782749

H 3.32820305 -3.48396178 4.34635883

C 1.99877107 -2.09212474 3.41667925

H 1.61299501 -1.67998001 4.34228607

C -2.01309937 -1.91163501 1.26241572

C -3.03771647 -2.88790397 1.32808767

H -3.37999213 -3.2156742 2.30478479

C -3.5751235 -3.39855678 0.16845674

H -4.36064618 -4.14756396 0.21685122

C -3.09856731 -2.94275119 -1.06578629

H -3.49029549 -3.31489591 -2.00521185

C -2.09706636 -1.98911394 -1.07268879

H -1.68760636 -1.59885091 -1.99761833


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.37613647

Cl 0.5919705 0 -2.37737762

Cl -0.69079833 0.01217469 4.75046032

N 0.03774807 -2.09664153 2.32814532

N -0.0731923 -1.98562325 0.02410593

H -0.07470812 -2.49552639 -0.85440766

N -2.05390406 0.01945318 -0.21612141

N -2.02300387 0.02196475 2.09090176

H -2.57130182 0.02571005 2.94610984

C -0.01138214 -2.74386471 1.12063199

C 0.02686687 -4.16427885 1.06813933

H -0.01970505 -4.64564581 0.09606655

C 0.13636438 -4.89146761 2.22578427

H 0.172741 -5.97649947 2.18881365

C 0.20357211 -4.21437873 3.45416383

H 0.28758413 -4.74616876 4.39486678

C 0.14911598 -2.8370354 3.45266215

H 0.17274238 -2.26992334 4.3754778

C -2.73975447 0.02588981 0.97214756

C -4.16649801 0.03521984 0.94752608

H -4.70193118 0.03984287 1.89194093

C -4.82770575 0.03711935 -0.25211823

H -5.91403664 0.04336586 -0.27144257

C -4.09701136 0.03080201 -1.45792065

H -4.5912687 0.0322701 -2.42240447

C -2.72298298 0.02220175 -1.38725682

H -2.09388513 0.01639434 -2.27229804

N 0.08666221 2.09370638 2.32593012

N -0.03635698 1.98602832 0.02253412

H -0.03182017 2.4949066 -0.85659321

N 2.04957811 -0.02368905 2.57890043

N 2.00521783 -0.01721578 0.26963356

H 2.54471673 -0.01784621 -0.59164633

C 0.04216103 2.74252958 1.11896471

C 0.10174693 4.16224679 1.06696252

H 0.05634658 4.64473644 0.09540707

C 0.22882566 4.88688091 2.22442524

H 0.28045062 5.97132079 2.18810033

C 0.29466813 4.20783598 3.45181484

H 0.39347191 4.73753264 4.39224802

C 0.21863693 2.83158506 3.44991895

H 0.23990677 2.26310528 4.37190765

C 2.73087221 -0.02554932 1.38744427

C 4.15452713 -0.03531511 1.40317204

H 4.68437749 -0.03561193 0.4556672

C 4.82527639 -0.04356542 2.59998722

H 5.91153204 -0.05045605 2.61183558

C 4.10299513 -0.04317808 3.80801745

H 4.60235339 -0.04998117 4.76983083

C 2.72723577 -0.03309689 3.74499436

H 2.10565722 -0.03103724 4.63578391


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34864525

Cl 0.40903606 0 -2.45493771

Cl -0.48852665 0.00373393 4.83603324

N 0.0477236 -2.10806101 2.30436894

N -0.05877135 -1.98769527 0.00451187

H -0.06760591 -2.48426267 -0.8813049

N -2.0853854 -0.00330365 -0.11580387

N -2.01660092 -0.00061452 2.18479632

H -2.53420308 -0.00502196 3.05824292

C -0.00229259 -2.75295672 1.09566791

C 0.02849927 -4.17264362 1.03955839

H -0.01827395 -4.65166284 0.06648228

C 0.12986201 -4.90227741 2.19690066

H 0.16025382 -5.98741749 2.15806938

C 0.19523427 -4.22815363 3.42640004

H 0.27211776 -4.76181477 4.36659155

C 0.14866541 -2.85003259 3.42875255

H 0.17307099 -2.28363153 4.35214996

C -2.75463383 -0.0053084 1.0795937

C -4.18040003 -0.01314759 1.08480914

H -4.6965621 -0.01568049 2.03990409

C -4.86478257 -0.01814322 -0.10228551

H -5.95129455 -0.02507082 -0.1016624

C -4.15497889 -0.014178 -1.31908073

H -4.6650219 -0.01736598 -2.27534309

C -2.77908869 -0.00660448 -1.27319847

H -2.16820216 -0.0033873 -2.17078665

N 0.04875659 2.10666494 2.30262606

N -0.06715905 1.98713624 0.00298589

H -0.08339155 2.48314285 -0.88304639

N 2.07670388 -0.00247296 2.45735245

N 1.9949065 0.0059522 0.15520234

H 2.50561875 0.01197705 -0.72310604

C -0.01214409 2.75199005 1.09434573

C 0.00559241 4.1719738 1.03871803

H -0.05191439 4.65070912 0.06607631

C 0.107111 4.90194067 2.19579864

H 0.12627962 5.98736108 2.15756081

C 0.18788322 4.22763461 3.42431169

H 0.26690117 4.76144441 4.36422553

C 0.15301406 2.84924026 3.42639758

H 0.18902794 2.28246187 4.34914223

C 2.74183709 0.00477835 1.25901339

C 4.1644117 0.0110418 1.24616774

H 4.67572982 0.01814344 0.28858548

C 4.85696025 0.00837921 2.43092661

H 5.94324674 0.01382329 2.42426179

C 4.15424455 -0.00165904 3.6493009

H 4.66880015 -0.00466281 4.60312123

C 2.77681389 -0.00681027 3.61083619

H 2.17235874 -0.01364107 4.51320639


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.35825861

Cl 0.31826767 0 -2.45684439

Cl -0.48059724 0.00028466 4.86077157

N 0.09961441 -2.13388688 2.31922341

N -0.0533836 -2.0073422 0.01797234

H -0.04717754 -2.50532672 -0.86592011

N -2.14897267 -0.01753608 -0.07357113

N -1.9779072 -0.02019069 2.22554679

H -2.47067034 -0.03071157 3.11648645

C 0.04722828 -2.77243639 1.11007976

C 0.10672725 -4.18877463 1.06234604

H 0.05140067 -4.67709283 0.09437362

C 0.24358362 -4.91211467 2.22444184

H 0.296998 -5.99664878 2.18478023

C 0.31458368 -4.2399466 3.45117136

H 0.4232888 -4.76864652 4.39072606

C 0.23516141 -2.86092188 3.44498762

H 0.26259004 -2.28538522 4.36334453

C -2.77305739 -0.02830109 1.13482655

C -4.18335408 -0.04743056 1.20404646

H -4.66502098 -0.05714967 2.17665282

C -4.91927084 -0.05360831 0.03457899

H -6.00447683 -0.06874368 0.07786318

C -4.25865689 -0.04008349 -1.1962027

H -4.80040278 -0.04384332 -2.13493672

C -2.87007337 -0.02232957 -1.1988318

H -2.28996683 -0.01216675 -2.11748595

N 0.0649628 2.13356774 2.31656022

N -0.08963131 2.00561975 0.01526965

H -0.09606361 2.50348626 -0.86867531

N 2.08652974 0.01387931 2.46301211

N 2.01359 0.01952385 0.15517872

H 2.52585784 0.0281585 -0.71987272

C -0.0037161 2.77174194 1.10777757

C 0.02419195 4.18908881 1.06053192

H -0.04544949 4.67624799 0.09289424

C 0.14854205 4.91475395 2.22255909

H 0.17696623 6.00025751 2.18344274

C 0.23960942 4.24355532 3.44850238

H 0.34040552 4.7740207 4.38792376

C 0.19010816 2.86321103 3.44198578

H 0.23375935 2.2876249 4.35965518

C 2.74934919 0.02365156 1.26284156

C 4.17340699 0.03758014 1.26273196

H 4.69281152 0.04637916 0.30951262

C 4.8579247 0.03968496 2.45181368

H 5.94459568 0.05072299 2.44730206

C 4.1551978 0.02737546 3.67137795

H 4.6666572 0.02815823 4.62654145

C 2.78021781 0.01475882 3.62196478

H 2.16879497 0.00539304 4.51971911


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34173866

Cl 0.02361182 0 -2.48220216

Cl -0.0165785 -0.00182478 4.94350419

N -0.3776104 2.08481338 2.29935834

N -0.3490108 1.95982552 -0.00154124

H -0.43409472 2.43978885 -0.8920634

N 2.08093546 0.3776473 2.31191726

N 1.96319865 0.34853083 0.00986381

H 2.44593087 0.43443029 -0.879094

C -0.49042378 2.71576274 1.08663505

C -0.74759383 4.11195286 1.02521277

H -0.83138482 4.57779378 0.04822976

C -0.88445811 4.83647684 2.18255826

H -1.08217904 5.90378152 2.13928941

C -0.76560692 4.17966578 3.41634641

H -0.86552596 4.70794377 4.35739439

C -0.51510607 2.82310994 3.42249721

H -0.41520841 2.27097962 4.34932372

C 2.71513365 0.49072188 1.10052987

C 4.11148016 0.74935944 1.04408161

H 4.5803496 0.8336384 0.06856839

C 4.83200251 0.88765354 2.20361841

H 5.8992254 1.08651854 2.16379223

C 4.17134117 0.76913115 3.43553617

H 4.69646167 0.87010798 4.3782464

C 2.81505156 0.51761663 3.43757062

H 2.26012816 0.41788948 4.3627495

N 0.3810182 -2.08307445 2.30255083

N 0.35022165 -1.9604479 0.00079032

H 0.43967024 -2.44031545 -0.88938003

N -2.08863451 -0.37595773 2.29396183

N -1.95915748 -0.35191767 -0.00721966

H -2.43693012 -0.44116417 -0.8985168

C 0.4944795 -2.71453351 1.08981775

C 0.75617911 -4.11005195 1.028785

H 0.84022091 -4.57577792 0.05175744

C 0.89774731 -4.83334424 2.18618312

H 1.09886505 -5.90002825 2.1432649

C 0.77976672 -4.17579358 3.41977083

H 0.88352255 -4.70317194 4.36089958

C 0.52510014 -2.82004312 3.42577125

H 0.4257537 -2.26776711 4.35249745

C -2.71664289 -0.49280315 1.07986976

C -4.1120401 -0.75347117 1.01497553

H -4.5745198 -0.84184736 0.03678922

C -4.83974556 -0.88779584 2.17057499

H -5.90647396 -1.08807462 2.12465446

C -4.18676743 -0.76267632 3.40567637

H -4.71790454 -0.8595595 4.34541629

C -2.83047702 -0.51031783 3.41498848

H -2.28139379 -0.40632832 4.34303983


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34089342

Cl 0.00857591 0 -2.48250945

Cl -0.00667488 -0.00191252 4.95354812

N -1.03187553 1.85173858 2.29695518

N -0.96635525 1.74020267 -0.00382709

H -1.20436397 2.16427361 -0.89502672

N 1.84988568 1.03093564 2.30372879

N 1.74323691 0.96551967 0.00176529

H 2.17014225 1.20217536 -0.88843804

C -1.34436537 2.41060179 1.08398743

C -2.04043943 3.64783922 1.02308043

H -2.27223677 4.06087006 0.04626788

C -2.40295078 4.28953752 2.18077958

H -2.9360181 5.23509378 2.13762545

C -2.07588988 3.70781113 3.4145842

H -2.34022649 4.1759271 4.35564397

C -1.39924311 2.50559234 3.42064206

H -1.12410385 2.01578482 4.34718882

C 2.41117337 1.34275269 1.09135958

C 3.6490995 2.03814471 1.03308173

H 4.06401387 2.26949429 0.05693523

C 4.2885441 2.40114331 2.1917446

H 5.23444933 2.93372109 2.15032701

C 3.70384392 2.07541311 3.42456389

H 4.16997589 2.3400358 4.3665405

C 2.50116843 1.39966779 3.4286025

H 2.00961182 1.12586617 4.35456851

N 1.0330479 -1.84980994 2.30021329

N 0.96581681 -1.74147192 -0.00145374

H 1.20316276 -2.16678873 -0.89226168

N -1.85487431 -1.02993473 2.29723513

N -1.73995374 -0.96848302 -0.00386312

H -2.16287877 -1.20806397 -0.89521202

C 1.34400907 -2.4102366 1.08723224

C 2.03996661 -3.64774162 1.02671088

H 2.2699811 -4.06170961 0.04986217

C 2.40524062 -4.28749512 2.18444937

H 2.93825897 -5.23309715 2.14163944

C 2.08135784 -3.70335746 3.41806212

H 2.3481865 -4.16990563 4.35918745

C 1.40467485 -2.50119007 3.42400165

H 1.13221711 -2.00989974 4.35046564

C -2.41147956 -1.34482686 1.08357612

C -3.64830294 -2.04169072 1.02143111

H -4.05858421 -2.27652722 0.04417743

C -4.29290661 -2.40074061 2.17851973

H -5.23821437 -2.93418994 2.13431926

C -3.71470101 -2.0693542 3.41281428

H -4.18590956 -2.33031827 4.35325215

C -2.51210427 -1.39327749 3.4201043

H -2.02456753 -1.11542989 4.34694324


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.33392437

Cl 0.00934054 0 -2.49374551

Cl -0.00470837 -0.00729751 4.98444532

N -1.2196493 1.7450502 2.30350331

N -1.1586518 1.65409548 0.00274582

H -1.44506821 2.05448678 -0.88559848

N 1.74380524 1.2186489 2.31033929

N 1.66009397 1.15392708 0.00848544

H 2.06589995 1.43524493 -0.87904642

C -1.59734273 2.27724834 1.09469331

C -2.41731837 3.43690321 1.04541355

H -2.69775464 3.82966204 0.07298093

C -2.83580453 4.03329085 2.21104898

H -3.46321418 4.91940495 2.17745799

C -2.44113152 3.4811574 3.43590372

H -2.74396957 3.91328375 4.38263081

C -1.64195973 2.34985166 3.42866164

H -1.31134541 1.88472563 4.35083707

C 2.28060065 1.59242832 1.10184782

C 3.44254305 2.40958275 1.0542398

H 3.83912933 2.68599483 0.08218888

C 4.03511521 2.83163893 2.22032046

H 4.92253316 3.45724867 2.18796014

C 3.47693669 2.4430452 3.44447687

H 3.90569661 2.74874667 4.39183447

C 2.34435183 1.6456956 3.43615063

H 1.87617751 1.31949402 4.35830877

N 1.22362964 -1.74357177 2.30492827

N 1.15441347 -1.65846513 0.00360011

H 1.43531451 -2.06246927 -0.88497268

N -1.75097862 -1.21624337 2.30144073

N -1.65411131 -1.1611047 0.00058713

H -2.05306933 -1.44796752 -0.88834132

C 1.59585303 -2.27936816 1.09570579

C 2.41477974 -3.43971301 1.04492631

H 2.68911398 -3.83523703 0.07186574

C 2.84133241 -4.03171696 2.20988487

H 3.46837696 -4.9180461 2.17554152

C 2.45545262 -3.47403773 3.43492381

H 2.76486968 -3.90235432 4.38125254

C 1.65552864 -2.34289523 3.42903766

H 1.33063089 -1.87472118 4.35161571

C -2.28042217 -1.59620506 1.09170182

C -3.44134018 -2.41443102 1.03979334

H -3.82982122 -2.69754631 0.06640495

C -4.04408524 -2.82710472 2.20412768

H -4.93127781 -3.45288652 2.16879519

C -3.49698415 -2.42780391 3.42966266

H -3.93496594 -2.72505959 4.37546055

C -2.36311251 -1.63184341 3.42490778

H -1.90232179 -1.29888909 4.3483447

Table S15. Coordinate of optimized geometry of cis-2:2-[Ru2(ammp)4Cl2] ([2]) in the singlet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.37730969

Cl 0.64069394 0 -2.37707559

Cl -0.64113843 0.03407092 4.75374411

N -1.55444593 -1.36911963 -0.12159792

N -1.44547002 -1.38600976 2.18310207

H -1.84886408 -1.72862226 3.05031574

N -1.40626755 1.52241329 -0.11972466

N -1.30186048 1.52166129 2.18472429

H -1.67289596 1.89767297 3.05227305

C -2.02047983 -1.8489299 1.07305876

C -3.08226873 -2.79674902 1.07948265

H -3.4393394 -3.16231267 2.03846737

C -3.64440419 -3.23622084 -0.09570903

C -3.13215216 -2.72060512 -1.30971255

H -3.53352225 -3.04042626 -2.26567101

C -2.10602037 -1.80718386 -1.2724729

H -1.6670634 -1.39391119 -2.17533795

C -1.83071712 2.03758425 1.07506209

C -2.80379794 3.07594316 1.0863356

H -3.1308816 3.46465846 2.04690017

C -3.32202667 3.57067077 -0.08726388

C -2.85205667 3.02027059 -1.30258

H -3.21972684 3.38059456 -2.25773593

C -1.9114042 2.01837531 -1.26836013

H -1.50802668 1.57544244 -2.17373969

N 1.54862398 1.37191557 2.50922276

N 1.44843978 1.38454214 0.2044334

H 1.85121143 1.72975422 -0.66175169

N 1.41186722 -1.52086685 2.48647746

N 1.29917716 -1.52257119 0.18204968

H 1.67046892 -1.89654838 -0.68654447

C 2.01969647 1.84903247 1.3157165

C 3.08067777 2.79763205 1.30942936

H 3.44208506 3.15957024 0.35070448

C 3.63655437 3.24290762 2.48557391

C 3.11854298 2.73207926 3.69885013

H 3.5145842 3.05651515 4.6555102

C 2.09363355 1.81692181 3.66024823

H 1.65049768 1.40763873 4.56283433

C 1.83151554 -2.03776705 1.2904706

C 2.80543459 -3.07542558 1.2790032

H 3.12809206 -3.46717114 0.31816605

C 3.33007771 -3.56527331 2.4516692

C 2.8659022 -3.01105656 3.66776653

H 3.23889328 -3.36769744 4.6222097

C 1.92380097 -2.01083352 3.63494801

H 1.52440368 -1.56495924 4.54070328

C -4.35321534 4.66075585 -0.09468448

H -3.99131202 5.53642207 -0.64606776

H -5.2711659 4.3258419 -0.59163269

H -4.61188611 4.97960166 0.91867898

C -4.76626339 -4.23269169 -0.10782309

H -5.65623423 -3.81225212 -0.59052508

H -4.48646681 -5.12792031 -0.67528785

H -5.04247475 -4.54300323 0.90350586

C 4.36249938 -4.65416712 2.45791816

H 5.28282749 -4.31607622 2.94827511

H 4.00469099 -5.52787306 3.0150496

H 4.61583687 -4.97698804 1.4444762

C 4.75723941 4.24072571 2.49881339

H 4.47349929 5.13827456 3.06062809

H 5.64520014 3.82361035 2.98805657

H 5.03831829 4.5466824 1.48748791

Table S16. Coordinate of optimized geometry of cis-2:2-[Ru2(ammp)4Cl2] ([2]) in the triplet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34698513

Cl 0.49400599 0 -2.45322074

Cl -0.49203332 -0.00041015 4.8086223

N -1.53324746 -1.41257707 -0.0781669

N -1.41596941 -1.41476965 2.22091603

H -1.79593324 -1.75293262 3.09962998

N -1.47647169 1.47541091 -0.07041736

N -1.35707813 1.47113336 2.22834006

H -1.72722983 1.81754116 3.10796726

C -1.99142589 -1.89296554 1.1184466

C -3.03925852 -2.85521244 1.13988076

H -3.38642614 -3.21699531 2.10388349

C -3.6003647 -3.31147203 -0.02920388

C -3.09975717 -2.7963105 -1.24781954

H -3.50076363 -3.12726799 -2.20018847

C -2.08620678 -1.86808669 -1.2226204

H -1.66013404 -1.45462751 -2.13141899

C -1.91883543 1.96785589 1.12697525

C -2.93873665 2.95948795 1.15135722

H -3.2756867 3.32786811 2.11648513

C -3.48880817 3.43295046 -0.01620079

C -3.00270507 2.90739218 -1.23606692

H -3.39456617 3.25149246 -2.18759862

C -2.01595749 1.95058196 -1.21350383

H -1.60256621 1.52831216 -2.12416733

N 1.52792961 1.42461278 2.41803664

N 1.40589342 1.41799911 0.11975146

H 1.7744478 1.76610232 -0.76048007

N 1.47120171 -1.48687252 2.41008659

N 1.34641799 -1.47416247 0.11219096

H 1.70389746 -1.83091964 -0.7690843

C 1.97429815 1.91140459 1.21961044

C 3.00451777 2.8917318 1.19393748

H 3.34150462 3.25931066 0.22854813

C 3.56177531 3.35869952 2.36122318

C 3.07375773 2.83581642 3.58113441

H 3.47173455 3.17421537 4.53215174

C 2.07500108 1.89054091 3.56015985

H 1.65779525 1.47215712 4.4709198

C 1.90078474 -1.98596906 1.21079592

C 2.90219035 -2.99553047 1.18203938

H 3.22779206 -3.37035177 0.21553254

C 3.44918642 -3.47869156 2.34765634

C 2.97724184 -2.94458674 3.56884641

H 3.3668939 -3.29517264 4.51890817

C 2.00571892 -1.97120051 3.55068398

H 1.60240078 -1.5433942 4.46337619

C -4.56994462 4.47340801 -0.01250086

H -4.25283215 5.36731498 -0.5621728

H -5.4741728 4.09788956 -0.50550117

H -4.83696018 4.77553527 1.00382536

C -4.70845855 -4.32319753 -0.02914837

H -5.60745357 -3.91701579 -0.50730399

H -4.42046957 -5.21692201 -0.59481942

H -4.97329811 -4.63284825 0.98544734

C 4.51150856 -4.53824779 2.3395601

H 5.42439146 -4.17872591 2.82846982

H 4.18082922 -5.42618857 2.8908307

H 4.76861751 -4.84526637 1.32218478

C 4.65162262 4.38996707 2.35699576

H 4.34902458 5.27915779 2.92211944

H 5.55886472 4.00049103 2.83340036

H 4.90830196 4.70283674 1.34132981

Table S17. Coordinate of optimized geometry of cis-2:2-[Ru2(ammp)4Cl2] ([2]) in the quintet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.35583515

Cl 0.40880796 0 -2.47267865

Cl -0.40887605 0.00004451 4.82857366

N -1.57709182 -1.43610113 -0.0468169

N -1.39536969 -1.42150957 2.25325212

H -1.75001327 -1.76445957 3.14047883

N -1.50103031 1.51891369 -0.03789948

N -1.31847583 1.49271225 2.26174046

H -1.65868907 1.84690263 3.15014603

C -1.99063731 -1.91839744 1.15882137

C -3.01063501 -2.89978269 1.20840751

H -3.32396492 -3.27405463 2.1790967

C -3.59463897 -3.37111977 0.04885458

C -3.14086699 -2.85130582 -1.17882392

H -3.56064312 -3.18755598 -2.12097175

C -2.14090803 -1.90072747 -1.17459891

H -1.74385843 -1.47839523 -2.09294159

C -1.89291288 2.01639791 1.16865151

C -2.87126664 3.03909072 1.2212511

H -3.16882279 3.423117 2.19309045

C -3.43733996 3.53584674 0.06334357

C -3.00571142 3.00081361 -1.16557651

H -3.41201104 3.35572327 -2.10680426

C -2.0458878 2.00967229 -1.16416257

H -1.66824158 1.57424292 -2.08462483

N 1.57670964 1.43659015 2.40259962

N 1.39531318 1.42149202 0.10251789

H 1.74959726 1.76480795 -0.78471361

N 1.50077568 -1.51915212 2.39368619

N 1.31830733 -1.4928003 0.09405132

H 1.65816939 -1.84733182 -0.79435425

C 1.98981271 1.91925708 1.19696334

C 3.00856405 2.90193822 1.14740018

H 3.32141344 3.27661295 0.17671037

C 3.59194187 3.3740255 2.30696107

C 3.13874606 2.85368502 3.53462911

H 3.5580974 3.19044544 4.47678399

C 2.13987538 1.90195704 3.53039413

H 1.74323868 1.47924347 4.44873656

C 1.89215684 -2.0170719 1.18715409

C 2.86941053 -3.04083043 1.13460786

H 3.16642945 -3.42532054 0.162786

C 3.43505868 -3.53803284 2.29252175

C 3.00404682 -3.00242878 3.5214193

H 3.41005758 -3.35765115 4.46265422

C 2.04517693 -2.01037218 3.51997317

H 1.66796902 -1.57453593 4.44041869

C -4.47994556 4.6144419 0.10415814

H -4.14725881 5.49903621 -0.45106876

H -5.41082293 4.27352939 -0.36351584

H -4.70608882 4.92062993 1.12907045

C -4.67948254 -4.40738432 0.08618414

H -5.60005994 -4.02345738 -0.36846039

H -4.3876428 -5.29752199 -0.48287563

H -4.9088101 -4.71687718 1.10937532

C 4.47653897 -4.61771353 2.25177994

H 5.40794398 -4.27752364 2.71893237

H 4.14318247 -5.5017199 2.80753876

H 4.70197848 -4.92458263 1.22691621

C 4.67538535 4.41175302 2.26967994

H 4.38188905 5.30187999 2.83791109

H 5.59616695 4.02943131 2.72525052

H 4.90499544 4.72087172 1.24643971

Table S18. Coordinate of optimized geometry of trans-2:2-[Ru2(ammp)4Cl2] in the singlet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.38404233

Cl 0.09220627 0 -2.53002639

Cl -0.03295549 0.05077978 4.91114925

N -2.11326845 -0.23984438 2.31594901

N -1.98330276 -0.22857041 0.0123092

H -2.47636885 -0.29480802 -0.87225345

N -0.24667346 2.10382292 0.03685774

N -0.22088961 1.98668 2.33928222

H -0.27892212 2.48395869 3.22231438

C -2.74577625 -0.31876349 1.10598736

C -4.1535014 -0.49027767 1.03979321

H -4.61644427 -0.5488634 0.05834601

C -4.91178107 -0.58091475 2.18460885

C -4.23445243 -0.49519388 3.41791034

H -4.77173316 -0.55830341 4.35856279

C -2.86788644 -0.32884547 3.43256376

H -2.31756144 -0.25906567 4.36346331

C -0.31932988 2.74348165 1.24339959

C -0.49502406 4.15110705 1.30076135

H -0.5478778 4.62155195 2.27885622

C -0.59914858 4.8997486 0.15070445

C -0.52220365 4.21381315 -1.07864608

H -0.59668483 4.74435454 -2.02227836

C -0.34940554 2.84787908 -1.08516253

H -0.28396178 2.2887899 -2.01117532

N 2.10206098 0.22805695 2.35731313

N 1.98662862 0.2232827 0.05441254

H 2.48645305 0.27850317 -0.82739954

N 0.23417437 -2.10865366 0.05638869

N 0.21677573 -1.98692237 2.3608464

H 0.2677985 -2.48433962 3.24394799

C 2.74361518 0.30057557 1.15166689

C 4.15442985 0.45171574 1.09657143

H 4.62555161 0.50664106 0.11887755

C 4.90459578 0.5264855 2.24765199

C 4.21670366 0.44676324 3.47612774

H 4.74837425 0.49902021 4.42062464

C 2.84773268 0.3014581 3.48080112

H 2.28758253 0.23915265 4.4064487

C 0.30105134 -2.74643117 1.26466153

C 0.45327339 -4.15665594 1.32560961

H 0.50306674 -4.62380934 2.30555133

C 0.53551344 -4.91188281 0.17817093

C 0.46216304 -4.22885096 -1.05285826

H 0.52070197 -4.76314178 -1.99555466

C 0.31527856 -2.85999489 -1.062972

H 0.25859075 -2.30460496 -1.99173065

C -6.3997089 -0.76495559 2.13519954

H -6.6939244 -1.69313243 2.63881071

H -6.91117126 0.05567639 2.65136372

H -6.76911101 -0.80391526 1.10687154

C 0.69726835 -6.40258456 0.2218986

H -0.13346564 -6.899507 -0.29235134

H 1.61845844 -6.70905972 -0.2870754

H 0.73485156 -6.77605462 1.24880026

C -0.78811957 6.38741845 0.19105969

H 0.03445449 6.89875937 -0.32225185

H -1.71377681 6.67633252 -0.32002265

H -0.83441295 6.76201312 1.21723552

C 6.39580348 0.68547561 2.21062634

H 6.70382707 1.5945587 2.73988364

H 6.88968244 -0.15762616 2.70754005

H 6.77151072 0.74397627 1.18549657

Table S19. Coordinate of optimized geometry of trans-2:2-[Ru2(ammp)4Cl2] in the triplet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.33801936

Cl 0.03008796 0 -2.55137021

Cl -0.01561102 -0.0073048 4.87211797

N -2.0140614 0.67604671 2.28529997

N -1.89482035 0.63426278 -0.01514165

H -2.36294341 0.78457333 -0.90286108

N 0.67439721 2.01475098 0.0537136

N 0.63350773 1.88935424 2.35202088

H 0.78623245 2.35576423 3.24110568

C -2.62384665 0.87527002 1.07668127

C -3.97207432 1.31810142 1.0151661

H -4.41868107 1.46227125 0.03501362

C -4.69259943 1.55706947 2.16211695

C -4.03837431 1.34640748 3.39392137

H -4.54896121 1.51701097 4.33610726

C -2.73127324 0.91615759 3.40532892

H -2.20077206 0.74332579 4.33423637

C 0.8742374 2.62263103 1.26338514

C 1.31432246 3.97112561 1.32660919

H 1.45940875 4.41645179 2.30710816

C 1.54812868 4.69453214 0.17969965

C 1.33542333 4.04169422 -1.05207024

H 1.50191151 4.55440858 -1.99380486

C 0.90850598 2.73238606 -1.06556976

H 0.73480652 2.20128494 -1.99417004

N 2.00783367 -0.67566833 2.30215503

N 1.89491557 -0.63870046 0.0014791

H 2.3633403 -0.79757274 -0.88477065

N -0.67614137 -2.00929082 0.04551662

N -0.63829215 -1.89005134 2.34491549

H -0.79767978 -2.35635086 3.23279848

C 2.61912052 -0.88286718 1.09536475

C 3.9641916 -1.3363295 1.03863684

H 4.41163843 -1.48774867 0.05997349

C 4.68004569 -1.57593975 2.18814686

C 4.02502038 -1.35368412 3.41786759

H 4.53282536 -1.52342483 4.3617165

C 2.72101763 -0.91425689 3.42510929

H 2.1890779 -0.73391833 4.35178191

C -0.8823093 -2.61860523 1.25369564

C -1.33491026 -3.96343226 1.31171454

H -1.48559044 -4.40977848 2.29094459

C -1.57519598 -4.68083055 0.16245702

C -1.35443326 -4.02649741 -1.06725765

H -1.52439411 -4.53447128 -2.01098889

C -0.91514033 -2.72148408 -1.07645715

H -0.73499167 -2.19045154 -2.00389334

C -6.11819359 2.02202209 2.1187098

H -6.77662138 1.30636278 2.62473986

H -6.23107739 2.98203621 2.63558196

H -6.47327896 2.14379799 1.0917954

C -2.05223118 -6.10244987 0.2010943

H -3.01319426 -6.20472472 -0.3161501

H -1.34230297 -6.76493001 -0.30751517

H -2.17723445 -6.45988344 1.22672793

C 2.0102221 6.12094475 0.2248897

H 2.97586262 6.23405807 -0.28134425

H 1.29919289 6.77699172 -0.29038736

H 2.12038588 6.47822494 1.25234006

C 6.10110606 -2.0550755 2.1501542

H 6.76264041 -1.35428827 2.67242888

H 6.19906399 -3.02390424 2.65361583

H 6.46368336 -2.16613778 1.12461476

Table S20. Coordinate of optimized geometry of trans-2:2-[Ru2(ammp)4Cl2] in the quintet state.

Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34647588

Cl 0.01155846 0 -2.54145563

Cl -0.01241485 -0.00314123 4.88546151

N -1.25405868 1.7442013 2.28901143

N -1.16389354 1.61949325 -0.01189343

H -1.45275459 2.01313245 -0.90195206

N 1.74647709 1.25161124 0.05787527

N 1.61899195 1.16481485 2.35884162

H 2.01385102 1.45192101 3.24904826

C -1.62332471 2.25209659 1.07742596

C -2.45496097 3.39614068 1.00801312

H -2.73047559 3.77273223 0.02669028

C -2.9051225 4.01767615 2.15501895

C -2.50534805 3.47234417 3.38833475

H -2.82317948 3.91265227 4.32767264

C -1.69479615 2.35568295 3.40462585

H -1.36675643 1.90528726 4.33479085

C 2.25320201 1.62225401 1.26965674

C 3.39685118 2.4542741 1.33955426

H 3.77213681 2.73129525 2.32093276

C 4.01916588 2.90388003 0.1927309

C 3.4752636 2.50264712 -1.04071902

H 3.91642003 2.8198953 -1.97985306

C 2.35885609 1.69154508 -1.05736909

H 1.9086247 1.36190757 -1.98700735

N 1.25288418 -1.74177985 2.29471681

N 1.16041374 -1.62288042 -0.00682062

H 1.44416413 -2.02229422 -0.89604389

N -1.74142731 -1.2499594 0.0494183

N -1.62270934 -1.16322234 2.35157342

H -2.0211381 -1.44911361 3.24050123

C 1.61731476 -2.25509906 1.0837385

C 2.44277321 -3.40382605 1.01586059

H 2.71337273 -3.78492119 0.03489726

C 2.89361383 -4.02319989 2.16358228

C 2.50159215 -3.4702884 3.39621664

H 2.82112927 -3.90816873 4.33611774

C 1.69590305 -2.35012304 3.41121689

H 1.37249782 -1.89488503 4.34061188

C -2.25410022 -1.61844492 1.2596424

C -3.40212801 -2.44517391 1.32440821

H -3.78299934 -2.71909861 2.30453695

C -4.0215424 -2.89255076 0.17524109

C -3.46944931 -2.49569409 -1.05613395

H -3.90701448 -2.81189484 -1.99734983

C -2.34983355 -1.68930194 -1.06848172

H -1.89487712 -1.3627585 -1.99691888

C -3.78895121 5.22872909 2.09838376

H -4.74492349 5.03628748 2.59901935

H -3.32212137 6.07616247 2.61338653

H -3.99873438 5.52920845 1.06831935

C -5.23762149 -3.76970297 0.226723

H -6.08142463 -3.29546053 -0.28750001

H -5.05013783 -4.72445872 -0.27798997

H -5.54093687 -3.98188831 1.25547125

C 5.23026579 3.78762385 0.25049257

H 6.08358685 3.31209691 -0.24665595

H 5.04512248 4.7358686 -0.26709249

H 5.51860765 4.01262662 1.28085872

C 3.76836042 -5.24091137 2.10874364

H 4.71645271 -5.06304337 2.62905089

H 3.28455462 -6.09012819 2.6050233

H 3.99379191 -5.53172614 1.07916754


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.37321435

Cl 0.57438557 0 -2.38884675

Cl -0.66888615 0.0043338 4.76182759

N 0.0613305 -2.09519504 2.32593588

N -0.04010335 -1.98765624 0.02380673

H -0.02703843 -2.49657728 -0.85509258

N -2.05482086 -0.01038089 -0.20230941

N -2.02319527 -0.00268679 2.10209662

H -2.568696 -0.00618829 2.95895925

C 0.02885417 -2.74450779 1.12071877

C 0.08896956 -4.16370637 1.06760016

H 0.05644253 -4.63996071 0.09127744

C 0.20039755 -4.91293863 2.21486426

C 0.2457695 -4.21599303 3.44151451

H 0.3289758 -4.74738521 4.38402478

C 0.17306235 -2.8421602 3.4466528

H 0.18286912 -2.28121294 4.37360712

C -2.7410103 -0.01104313 0.9841547

C -4.1670944 -0.02242774 0.96329436

H -4.69493085 -0.02346235 1.91312189

C -4.85499353 -0.03364015 -0.22486409

C -4.10697986 -0.03150279 -1.42866149

H -4.60332316 -0.03953863 -2.3934891

C -2.73497958 -0.01989901 -1.36759279

H -2.11448543 -0.01871885 -2.25873743

N 0.05875705 2.09382377 2.32105145

N -0.05973121 1.98674619 0.01956905

H -0.05869886 2.49507034 -0.85976468

N 2.05201658 0.00146226 2.56346992

N 2.00639674 0.01278672 0.25670869

H 2.54341552 0.02034912 -0.60591842

C 0.00970402 2.74355042 1.11643287

C 0.05317506 4.16336972 1.06385305

H 0.0055094 4.63970613 0.08822227

C 0.16624487 4.91309047 2.21065988

C 0.23429805 4.21578428 3.4360334

H 0.3225574 4.74731215 4.37797634

C 0.17663553 2.84132316 3.4408602

H 0.20336708 2.27945402 4.3668659

C 2.73301072 0.0120225 1.37375107

C 4.15616664 0.0222562 1.3855666

H 4.6780924 0.03214995 0.43259472

C 4.85398548 0.02043397 2.57057156

C 4.11468136 0.00635749 3.77673583

H 4.61623424 0.00348408 4.73886776

C 2.74096479 -0.00241388 3.72341689

H 2.12833839 -0.01133753 4.6203837

C 6.35437804 0.03326412 2.59977133

H 6.7427101 -0.84915516 3.12162661

H 6.77785231 0.04590384 1.59184006

H 6.72678697 0.91337096 3.13690483

C 0.27577153 -6.41074472 2.17977405

H 1.21461583 -6.76442985 2.62166995

H -0.539981 -6.8559815 2.7610298

H 0.21520724 -6.79493586 1.1579291

C 0.21799182 6.41196509 2.17622474

H -0.61509914 6.84340828 2.74329896

H 1.14297219 6.7816471 2.63368437

H 0.16741249 6.79479213 1.15331495

C -6.35502892 -0.04861463 -0.26601045

H -6.73980884 0.82697893 -0.80194389

H -6.72181776 -0.93534792 -0.79622059

H -6.78704841 -0.04986035 0.73842859


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34746087

Cl 0.39909445 0 -2.46109746

Cl -0.47355412 0.00324011 4.84258986

N 0.05432865 -2.10617595 2.30291729

N -0.04257897 -1.98905373 0.00454588

H -0.04295931 -2.48569768 -0.88118432

N -2.08403996 -0.01524993 -0.10843468

N -2.0165086 -0.00938189 2.19024133

H -2.53328999 -0.01603548 3.0640816

C 0.01536929 -2.75300135 1.09656602

C 0.05627579 -4.1719678 1.04026493

H 0.01955285 -4.64576962 0.06304356

C 0.15328955 -4.92444033 2.18730081

C 0.20226155 -4.23054876 3.41500287

H 0.2735201 -4.76435573 4.35705819

C 0.1488488 -2.85547552 3.42360713

H 0.16326627 -2.29496667 4.35091517

C -2.75442594 -0.01993719 1.08476407

C -4.17933538 -0.03704378 1.09202133

H -4.68894846 -0.04216969 2.05175556

C -4.88892912 -0.04842997 -0.08395045

C -4.1607681 -0.04002968 -1.2983371

H -4.67191049 -0.04722667 -2.25546008

C -2.78720938 -0.02371529 -1.26056147

H -2.18388502 -0.01749006 -2.16328154

N 0.03820167 2.10508582 2.30021117

N -0.07427243 1.9879761 0.00214169

H -0.08974723 2.48455253 -0.88348166

N 2.07694225 0.00728743 2.44938112

N 1.99616914 0.01823106 0.1491664

H 2.50618312 0.02800714 -0.72936652

C -0.02236999 2.75186971 1.09445817

C -0.00955095 4.17144581 1.03872931

H -0.06587341 4.6447317 0.0622096

C 0.08384056 4.92509225 2.18524393

C 0.16245931 4.23148826 3.41158337

H 0.23571857 4.76596813 4.35308044

C 0.13466056 2.85571466 3.4199391

H 0.17169711 2.29500344 4.34644867

C 2.74273864 0.02043923 1.25315306

C 4.16471338 0.03642255 1.23817923

H 4.66912124 0.04849498 0.2758674

C 4.88278456 0.03763529 2.41146634

C 4.16182117 0.0201151 3.62762014

H 4.67753339 0.01905016 4.58228611

C 2.78686509 0.00567565 3.59740139

H 2.19036746 -0.00632751 4.50501434

C 6.38318929 0.05774936 2.41633691

H 6.78398539 -0.82008804 2.93635389

H 6.79049103 0.06763955 1.40173229

H 6.75946289 0.94233485 2.94327242

C 0.208968 -6.42296794 2.14971334

H 1.14349586 -6.78912396 2.59058926

H -0.61197878 -6.85830009 2.73105627

H 0.14293437 -6.80484106 1.12738507

C 0.10363252 6.42459306 2.14834015

H -0.7340273 6.8390356 2.72118922

H 1.02404263 6.8139323 2.59866169

H 0.03772395 6.80490543 1.12540092

C -6.38929019 -0.06989246 -0.09860412

H -6.78712289 0.80442871 -0.62693829

H -6.76126401 -0.95771517 -0.62329208

H -6.80369759 -0.07404375 0.91323954


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.35750732

Cl 0.30706172 0 -2.46271741

Cl -0.46254966 -0.0024071 4.86755187

N 0.13226298 -2.1293647 2.3192886

N -0.00780377 -2.00850866 0.01861461

H 0.01297354 -2.50660639 -0.86491155

N -2.14720262 -0.06375668 -0.06465425

N -1.97722987 -0.05435503 2.23306438

H -2.46890272 -0.07124068 3.12423292

C 0.09993438 -2.77027643 1.11245281

C 0.18539488 -4.18470062 1.06470253

H 0.1466805 -4.66837369 0.09242843

C 0.32548594 -4.92944231 2.21706964

C 0.37057096 -4.23700849 3.44217172

H 0.47879335 -4.76454569 4.38392883

C 0.26888467 -2.86253042 3.44185842

H 0.27952461 -2.29284352 4.3643061

C -2.77132459 -0.08312983 1.14153745

C -4.1801038 -0.13217947 1.21294891

H -4.65426244 -0.14837029 2.19023629

C -4.94173306 -0.16015101 0.05581667

C -4.2630542 -0.13622521 -1.17323636

H -4.80553383 -0.15543139 -2.11283259

C -2.87857489 -0.08869697 -1.18427674

H -2.30704885 -0.06994913 -2.10812584

N 0.02717238 2.13220981 2.31215059

N -0.13090783 2.00358774 0.01254714

H -0.14813194 2.50143126 -0.87115462

N 2.08629623 0.0501782 2.45451769

N 2.01312347 0.06365893 0.14838053

H 2.52404622 0.08273407 -0.72718644

C -0.05548942 2.77008537 1.1058272

C -0.05293625 4.18701752 1.05732088

H -0.13293651 4.66689387 0.08569767

C 0.05908142 4.93926851 2.20785536

C 0.1634804 4.25101053 3.43165125

H 0.25585486 4.78418171 4.37189691

C 0.14010112 2.87301978 3.4324744

H 0.19714284 2.30517183 4.35426461

C 2.74910633 0.0767767 1.25616521

C 4.17162664 0.11715329 1.25301164

H 4.6835434 0.13905017 0.29482046

C 4.88245327 0.12894394 2.43068491

C 4.16257213 0.09796359 3.64824112

H 4.67559147 0.10475843 4.60399324

C 2.79030141 0.05980153 3.60755406

H 2.18750548 0.03612117 4.51088332

C 6.38218784 0.17473683 2.43904844

H 6.795474 -0.69155219 2.96873971

H 6.79332081 0.18344925 1.42595829

H 6.74080834 1.06971503 2.96101533

C 0.43048282 -6.42555162 2.17735013

H 1.3838318 -6.75931781 2.60332727

H -0.36551919 -6.88802412 2.77226132

H 0.36116004 -6.80996947 1.15618994

C 0.07174323 6.43900939 2.16711277

H -0.75653636 6.85128864 2.7549517

H 0.9988099 6.83213267 2.60010915

H -0.01405926 6.81741397 1.14493126

C -6.4405416 -0.21396008 0.10692519

H -6.87887454 0.65706094 -0.393351

H -6.81598349 -1.1045914 -0.40957772

H -6.809367 -0.23647843 1.13574002


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34112985

Cl 0.02104992 0 -2.48656374

Cl -0.01581379 -0.00142768 4.94397965

N -0.62510605 2.02197913 2.29724598

N -0.58720948 1.90259268 -0.00196765

H -0.73264845 2.36857203 -0.89202974

N 2.01817042 0.62333375 2.30920138

N 1.90666472 0.58609006 0.00882751

H 2.37632329 0.7296475 -0.87961737

C -0.81731547 2.63525588 1.08731691

C -1.24303807 3.98900974 1.02573292

H -1.38471848 4.43532627 0.04515988

C -1.4707546 4.71449582 2.17216886

C -1.26206507 4.0598486 3.40347236

H -1.4220544 4.5737112 4.34570496

C -0.8496186 2.74637937 3.41601078

H -0.68239428 2.2170748 4.34657247

C 2.63576644 0.81405565 1.10080783

C 3.99101693 1.23672486 1.04477258

H 4.44115628 1.37663351 0.06568046

C 4.71241343 1.464042 2.19374617

C 4.05217033 1.25878676 3.42281616

H 4.56216503 1.41911547 4.3671371

C 2.73804418 0.84876617 3.43072354

H 2.20510666 0.68332563 4.35950604

N 0.62700071 -2.01973076 2.30225225

N 0.58778097 -1.90388393 0.00213715

H 0.73565388 -2.37039712 -0.88726552

N -2.02533103 -0.62351772 2.29348357

N -1.9018809 -0.59074477 -0.00601678

H -2.36551977 -0.74041752 -0.89660478

C 0.81876873 -2.63432655 1.09254469

C 1.24610572 -3.98782689 1.03218375

H 1.38678968 -4.43493133 0.05181572

C 1.47707705 -4.71123174 2.17905243

C 1.27098606 -4.05451647 3.40992169

H 1.43432758 -4.56659694 4.35255641

C 0.85663807 -2.74167794 3.42157572

H 0.69073065 -2.21127472 4.35168907

C -2.63561976 -0.82008829 1.0825599

C -3.98806053 -1.24964548 1.01848833

H -4.43111011 -1.39588221 0.03711596

C -4.71631142 -1.47521163 2.16349246

C -4.06577308 -1.25987048 3.39580689

H -4.58208749 -1.41712399 4.3371578

C -2.7529995 -0.84492775 3.41061208

H -2.22661736 -0.67328395 4.34191092

C 1.93013152 -6.14065769 2.13619479

H 2.05222937 -6.49578647 1.10933558

H 2.8878455 -6.26149928 2.65547078

H 1.20775798 -6.79368008 2.63953457

C -6.14435168 -1.93219808 2.1158165

H -6.80110907 -1.2134672 2.61942177

H -6.49626572 -2.05266119 1.087635

H -6.26353591 -2.89192095 2.63183688

C -1.92416685 6.14376974 2.12793948

H -1.21079622 6.79549 2.64545226

H -2.03073087 6.50277157 1.10073235

H -2.89035323 6.26148222 2.63225322

C 6.14321046 1.91311131 2.1557505

H 6.50652333 2.02094877 1.13020198

H 6.26207145 2.87742317 2.66328998

H 6.79041638 1.19613991 2.67397813


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.34043253

Cl 0.01009774 0 -2.48667568

Cl -0.00926848 -0.00170482 4.95395191

N -0.59191637 2.03275552 2.29619524

N -0.55518583 1.91228442 -0.00293292

H -0.69383829 2.37951199 -0.89347538

N 2.0302411 0.5906422 2.30321019

N 1.91556402 0.55384865 0.00288489

H 2.38570187 0.69009451 -0.88649617

C -0.77403942 2.64869062 1.08616216

C -1.178481 4.00891336 1.02552955

H -1.31297799 4.45807035 0.04526175

C -1.39516819 4.73710837 2.1725385

C -1.1971552 4.07890939 3.40369515

H -1.34941974 4.5948139 4.34607205

C -0.80521014 2.75911872 3.41576338

H -0.64626823 2.2262037 4.34585474

C 2.64923684 0.77126738 1.09411637

C 4.01058667 1.17329518 1.037158

H 4.46211642 1.30616089 0.05774084

C 4.73617789 1.39007143 2.18568731

C 4.07405533 1.19517296 3.41534193

H 4.58715671 1.34795853 4.35921514

C 2.7537683 0.80520182 3.4244521

H 2.2188233 0.64812991 4.35363642

N 0.59342567 -2.03137418 2.29871999

N 0.55485182 -1.9133017 -0.0013085

H 0.69339114 -2.38131264 -0.8914771

N -2.03572155 -0.58919932 2.29490213

N -1.91210156 -0.55806642 -0.00452821

H -2.37804146 -0.69907165 -0.89539667

C 0.77419349 -2.64823934 1.08858589

C 1.17887273 -4.00856052 1.0281487

H 1.31189237 -4.45789401 0.04775023

C 1.39813573 -4.73581733 2.17505193

C 1.2035982 -4.07614867 3.40615043

H 1.35890733 -4.59101524 4.34860722

C 0.81119128 -2.75651668 3.4182488

H 0.65465165 -2.22305807 4.34835891

C -2.64945953 -0.77500589 1.08410189

C -4.0090622 -1.18136593 1.02171746

H -4.45569865 -1.32002135 0.04089417

C -4.73974145 -1.39454064 2.16769489

C -4.08471814 -1.19051774 3.39957129

H -4.60286565 -1.33910944 4.34130102

C -2.76502966 -0.79794418 3.41327783

H -2.23426827 -0.63515723 4.34383794

C 1.82652727 -6.17281654 2.1317344

H 1.9505574 -6.52727131 1.10487742

H 2.77763024 -6.31195817 2.65845771

H 1.08859818 -6.81435777 2.6272834

C -6.1754393 -1.82704442 2.12136553

H -6.8195008 -1.09633198 2.62413507

H -6.52985984 -1.94303349 1.0935335

H -6.31081748 -2.78375785 2.63896606

C -1.82660057 6.17319218 2.1288812

H -1.10512628 6.81326657 2.64965841

H -1.92443302 6.53517663 1.10185273

H -2.79254606 6.30481138 2.63023663

C 6.17341768 1.81793069 2.1463364

H 6.53825983 1.91727212 1.12047569

H 6.30632745 2.7820123 2.65084597

H 6.81002637 1.09321981 2.66689155


Atom X Y Z

Ru 0 0 0

Ru 0 0 2.33353315

Cl 0.01293731 0 -2.49860254

Cl -0.01137418 -0.00427608 4.98410327

N 0.07344909 2.12521813 2.30372197

N 0.06775049 2.0194915 0.00466791

H 0.07891672 2.51293049 -0.88291882

N 2.12336089 -0.07375647 2.31045656

N 2.02166336 -0.07411473 0.01025194

H 2.51653408 -0.09233359 -0.87644336

C 0.09064003 2.77963588 1.09803285

C 0.13015437 4.19891136 1.04923423

H 0.14057202 4.67676598 0.07334563

C 0.1537591 4.94979795 2.20444249

C 0.13917088 4.25105512 3.42626033

H 0.15703427 4.77846027 4.37446661

C 0.09958548 2.8693414 3.42488935

H 0.08541895 2.3044289 4.35058942

C 2.77943762 -0.09628162 1.10531967

C 4.19884599 -0.13963259 1.05870621

H 4.67736421 -0.15528199 0.08319792

C 4.94847948 -0.15908295 2.21470856

C 4.24806425 -0.13609915 3.4354614

H 4.7738819 -0.14995634 4.38466879

C 2.86640264 -0.09422745 3.43249366

H 2.30144564 -0.07530424 4.35803184

N -0.06928655 -2.12703703 2.30212769

N -0.07278743 -2.01986147 0.00235941

H -0.08974812 -2.51264426 -0.88555978

N -2.12866585 0.07997293 2.29804845

N -2.02003596 0.06548119 -0.00121379

H -2.51202044 0.07521278 -0.88967112

C -0.09213602 -2.78031033 1.09562583

C -0.13216419 -4.19945628 1.04421868

H -0.14838497 -4.67500797 0.06727753

C -0.1473566 -4.95260898 2.19799432

C -0.12300541 -4.25559138 3.4206279

H -0.13331224 -4.78455119 4.36809492

C -0.08479896 -2.873586 3.42166632

H -0.06516498 -2.31051657 4.34828793

C -2.78126721 0.09316708 1.09107754

C -4.20033038 0.13411733 1.03834376

H -4.67549219 0.13963516 0.06111015

C -4.95410941 0.16562417 2.19136238

C -4.25774653 0.15838276 3.41449974

H -4.78704935 0.1838085 4.36148328

C -2.87584488 0.11581481 3.41677364

H -2.31383433 0.10682529 4.34422519

C -0.18802272 -6.45196368 2.16405514

H -0.18683851 -6.8331867 1.13929653

H 0.67587816 -6.87747925 2.68740893

H -1.08592252 -6.82922374 2.66700479

C -6.45344932 0.20533864 2.1551379

H -6.83293431 1.09991406 2.66216068

H -6.83277497 0.20872502 1.12964996

H -6.87885089 -0.66208125 2.6728916

C 0.19172021 6.44930016 2.17310796

H 1.07883574 6.82830675 2.69339702

H 0.2080466 6.83190749 1.14902821

H -0.68315158 6.87187109 2.68068419

C 6.44787835 -0.20190027 2.18632153

H 6.83272335 -0.21521078 1.1630613

H 6.87219237 0.66900298 2.69910332

H 6.82232002 -1.09279651 2.7035004

Table S27. Result of TDDFT calculation of complex [1]. Here, H and L indicate the HOMO and

LUMO, respectively.

Wavelength

(nm)

Oscillator

Strength Excitation characters

1456.2 0.0121 H(α)→L(α) (73%), H-1(β)→L+1(β) (23%)

1110.2 0.0075 H-2(α)→L(α) (61%), H-2(β)→L+1(β) (16%), H-1(β)→L+1(β) (15%)

1082.7 0.0045 H-1(β)→L(β) (81%)

971.7 0.0434 H(β)→L+1(β) (39%), H-1(α)→L(α) (24%), H-5(β)→L(β) (15%),

H-1(β)→L(β) (14%)

844.2 0.0132 H-5(β)→L(β) (28%), H-4(β)→L+2(β) (22%)

811.0 0.0162 H-1(β)→L+1(β) (57%), H(α)→L(α) (18%), H-2(α)→L(α) (16%)

735.8 0.0102 H-5(α)→L(α) (33%), H-3(β)→L+1(β) (22%), H-6(α)→L(α) (18%)

689.8 0.0214 H-6(α)→L(α) (30%), H-5(α)→L(α) (20%), H-4(β)→L+2(β) (10%)

675.6 0.1464 H-2(β)→L+1(β) (61%), H-2(α)→L(α) (17%), H-5(β)→L+1(β) (15%)

657.0 0.0222 H-5(β)→L+1(β) (70%), H-2(β)→L+1(β) (14%)

619.0 0.0201 H-4(β)→L+1(β) (37%), H-3(β)→L+1(β) (29%), H-5(α)→L(α) (11%)

593.4 0.0616 H-6(β)→L+1(β) (55%), H-5(β)→L(β) (11%)

506.6 0.0244 H-7(β)→L+1(β) (21%), H-7(α)→L(α) (18%), H-6(α)→L(α) (18%),

H-9(α)→L(α) (14%)

460.8 0.0045 H-7(α)→L(α) (62%), H-9(α)→L(α) (21%)

441.8 0.0065 H-7(β)→L+2(β) (73%)

428.2 0.045 H-7(β)→L+2(β) (18%), H-9(α)→L(α) (14%), H-6(α)→L(α) (12%),

H-3(α)→L+1(α) (10%)

Table S28. Result of TDDFT calculation of complex [2]. Here, H and L indicate the HOMO and

LUMO, respectively.

Wavelength

(nm)

Oscillator

Strength Excitation characters

1438.2 0.0137 H(α)→L(α) (73%), H-1(β)→L+1(β) (23%)

1096.1 0.0079 H-2(α)→L(α) (60%), H-2(β)→L+1(β) (15%), H-1(β)→L+1(β) (15%)

1085.6 0.0038 H-1(B)→L(B) (84%)

973.0 0.0444 H(β)→L+1(β) (39%), H-1(α)→L(α) (25%), H-5(β)→L(β) (16%),

H-1(β)→L(β) (12%)

921.1 0.0002 H-3(β)→L(β) (83%)

843.9 0.0129 H-5(β)→L(β) (29%), H-6(β)→L+2(β) (23%)

809.9 0.0182 H-1(β)→L+1(β) (56%), H-2(α)→L(α) (17%), H(α)→L(α) (17%)

735.6 0.0155 H-5(α)→L(α) (28%), H-6(α)→L(α) (24%), H-3(β)→L+1(β) (19%)

688.6 0.0175 H-6(α)→L(α) (27%), H-5(α)→L(α) (24%), H-3(β)→L+1(β) (13%),

H-4(β)→L+1(β) (11%)

673.2 0.1682 H-2(β)→L+1(β) (68%), H-2(α)→L(α) (18%)

651.0 0.0111 H-5(β)→L+1(β) (76%)

615.5 0.0411 H-3(β)→L+1(β) (28%), H-4(β)→L+1(β) (23%), H-6(β)→L+1(β) (14%),

H-6(β)→L+2(β) (13%)

593.1 0.0545 H-6(β)→L+1(β) (34%), H-4(β)→L+1(β) (25%), H-5(β)→L(β) (11%)

504.8 0.0277 H-7(α)→L(α) (28%), H-7(β)→L+1(β) (22%), H-6(α)→L(α) (13%)

455.5 0.0077 H-7(α)→L(α) (46%), H-9(α)→L(α) (32%)

445.4 0.0057 H-7(β)→L+2(β) (38%), H-8(α)→L(α) (36%)

445.2 0.0028 H-8(α)→L(α) (57%), H-7(β)→L+2(β) (23%)

435.1 0.0462 H-7(β)→L+2(β) (25%), H-6(α)→L(α) (13%)

390.5 0.0042 H-10(α)→L(α) (28%), H-1(β)→L+3(β) (11%)

Documents

Paddlehwheel-type Diruthenium(III,III) Tetrakis(2-aminopyridinate) … · 2019-06-24 · Electronic Supporting Information (ESI) Paddlehwheel-type Diruthenium(III,III) Tetrakis(2-aminopyridinate)