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A New Type of Sandwich Compound: Homoleptic Bis(trimethylenemethane) Complexes
of the First Row Transition Metals
Qunchao Fan,a Hao Feng,a.b* Weiguo Sun,a,b Huidong Li,b Yaoming Xie,c
R. Bruce Kingc* and Henry F. Schaefer IIIc
aSchool of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, Chengdu, China 610039
bInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, China
cDepartment of Chemistry and Center for Computational Chemistry University of Georgia, Athens, Georgia 30602, USA
Supporting Information
Tables S1 to S16: Atomic coordinates of the optimized structures for the [(CH2)3C]2M (M =Ti, V, Cr, Mn, Fe, Co, Ni) complexes. Tables S17 to S32: Harmonic vibrational frequencies (in cm–1) and infrared intensities
(in parentheses in km/mol) for the [(CH2)3C]2M (M =Ti, V, Cr, Mn, Fe, Co, Ni) complexes.
Complete Gaussian09 reference (Reference 30).
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Table S1. Optimized coordinates for the [(CH2)3C]2Ti structure Ti-1S.
B3LYP BP86 x y z x y z
C 0.000000 1.392589 1.808197 0.000000 1.399604 1.805705 H -0.923438 1.964183 1.915217 -0.931321 1.975924 1.906621 H 0.923438 1.964183 1.915217 0.931321 1.975924 1.906621 C 0.000000 0.000000 2.156918 0.000000 0.000000 2.159257 C -1.206018 -0.696295 1.808197 -1.212093 -0.699802 1.805705 H -1.239314 -1.781812 1.915217 -1.245540 -1.794509 1.906621 H -2.162752 -0.182371 1.915217 -2.176860 -0.181414 1.906621 C 1.206018 -0.696295 1.808197 1.212093 -0.699802 1.805705 H 2.162752 -0.182371 1.915217 2.176860 -0.181414 1.906621 H 1.239314 -1.781812 1.915217 1.245540 -1.794509 1.906621 C 1.206018 -0.696295 -1.808197 1.212093 -0.699802 -1.805705 H 1.239314 -1.781812 -1.915217 1.245540 -1.794509 -1.906621 H 2.162752 -0.182371 -1.915217 2.176860 -0.181414 -1.906621 C 0.000000 0.000000 -2.156918 0.000000 0.000000 -2.159257 C -1.206018 -0.696295 -1.808197 -1.212093 -0.699802 -1.805705 H -2.162752 -0.182371 -1.915217 -2.176860 -0.181414 -1.906621 H -1.239314 -1.781812 -1.915217 -1.245540 -1.794509 -1.906621 C 0.000000 1.392589 -1.808197 0.000000 1.399604 -1.805705 H 0.923438 1.964183 -1.915217 0.931321 1.975924 -1.906621 H -0.923438 1.964183 -1.915217 -0.931321 1.975924 -1.906621 Ti 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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Table S2. Optimized coordinates for the [(CH2)3C]2Ti structure Ti-1T.
B3LYP BP86 x y z x y z
C 1.607089 1.391555 -0.432616 1.770360 -1.542593 -0.251798 H 1.548124 2.253768 0.232604 1.690884 -1.963131 -1.264196 H 1.694057 1.624639 -1.492927 1.848094 -2.278125 0.558038 C 2.160523 0.161349 0.066358 2.359923 -0.229693 -0.079294 C 1.847618 -0.125436 1.451605 2.102965 0.746868 -1.121542 H 2.168863 -1.088816 1.855815 2.443994 1.779884 -0.957522 H 1.874274 0.696600 2.168815 2.110859 0.418098 -2.170392 C 2.024588 -0.954580 -0.832592 2.338526 0.266481 1.272325 H 2.119019 -0.788308 -1.906027 2.330496 -0.429553 2.120681 H 2.305585 -1.951083 -0.486248 2.604793 1.309753 1.488598 C -1.853121 -1.343097 -0.439093 -1.581471 0.746864 1.158127 H -2.260672 -2.078493 0.253707 -1.922500 1.779881 0.994112 H -1.719828 -1.689816 -1.464786 -1.589364 0.418090 2.206976 C -2.095130 0.048999 -0.191259 -1.838431 -0.229693 0.115877 C -2.476667 0.433908 1.140246 -1.817035 0.266486 -1.235741 H -2.519376 1.482521 1.426614 -1.809006 -0.429546 -2.084099 H -2.823260 -0.306295 1.858450 -2.083301 1.309759 -1.452010 C -1.479411 1.042019 -1.016749 -1.248869 -1.542594 0.288375 H -1.295126 0.822285 -2.069350 -1.169392 -1.963135 1.300771 H -1.601191 2.094396 -0.772579 -1.326604 -2.278123 -0.521463 Ti 0.095300 -0.227259 0.087296 0.260746 0.141251 0.018291
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Table S3. Optimized coordinates for the [(CH2)3C]2V structure V-1D.
B3LYP BP86 x y z x y z
C 0.000000 1.392359 1.695244 0.000000 1.678536 -1.399674 H 0.921191 1.968145 1.790875 0.928634 1.765569 -1.981281 H -0.921191 1.968145 1.790875 -0.928634 1.765569 -1.981281 C 0.000000 0.000000 2.060647 0.000000 2.061536 -0.001553 C 1.205818 -0.696179 1.695244 1.211556 1.684711 0.698866 H 1.243868 -1.781847 1.790875 1.249729 1.775380 1.793649 H 2.165059 -0.186297 1.790875 2.179387 1.772422 0.185255 C -1.205818 -0.696179 1.695244 -1.211556 1.684711 0.698866 H -2.165059 -0.186297 1.790875 -2.179387 1.772422 0.185255 H -1.243868 -1.781847 1.790875 -1.249729 1.775380 1.793649 C -1.205818 -0.696179 -1.695244 -1.211556 -1.684711 0.698866 H -1.243868 -1.781847 -1.790875 -1.249729 -1.775380 1.793649 H -2.165059 -0.186297 -1.790875 -2.179387 -1.772422 0.185255 C 0.000000 0.000000 -2.060647 0.000000 -2.061536 -0.001553 C 1.205818 -0.696179 -1.695244 1.211556 -1.684711 0.698866 H 2.165059 -0.186297 -1.790875 2.179387 -1.772422 0.185255 H 1.243868 -1.781847 -1.790875 1.249729 -1.775380 1.793649 C 0.000000 1.392359 -1.695244 0.000000 -1.678536 -1.399674 H -0.921191 1.968145 -1.790875 -0.928634 -1.765569 -1.981281 H 0.921191 1.968145 -1.790875 0.928634 -1.765569 -1.981281 V 0.000000 0.000000 0.000000 0.000000 0.000000 0.002237
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Table S4. Optimized coordinates for the [(CH2)3C]2V structure V-1Q.
B3LYP BP86 x y z x y z
C 2.350597 0.088331 1.377401 -0.998775 1.880360 0.865388 H 2.699684 -0.872747 1.763031 -0.755581 2.259574 1.869625 H 2.269643 0.880064 2.123732 -2.061668 1.932259 0.592004 C 2.710348 0.449723 0.022940 0.000000 2.026901 -0.175602 C 2.658852 -0.642027 -0.916562 1.376682 1.958123 0.227378 H 2.780082 -0.426773 -1.978765 2.167323 1.839153 -0.523269 H 3.008239 -1.626081 -0.597298 1.683145 2.278525 1.231585 C 2.122770 1.663297 -0.442353 -0.288225 1.375760 -1.436592 H 1.973714 2.488714 0.253245 -1.327710 1.317342 -1.787201 H 2.213341 1.935042 -1.492766 0.479151 1.374150 -2.219109 C -0.796197 1.211611 -1.115319 0.288225 -1.375760 -1.436592 H -0.527368 0.949222 -2.140347 1.327710 -1.317342 -1.787201 H -0.923398 2.273726 -0.923895 -0.479151 -1.374150 -2.219109 C -1.503897 0.260348 -0.313885 0.000000 -2.026901 -0.175602 C -1.229220 -1.135172 -0.485192 0.998775 -1.880360 0.865388 H -1.686107 -1.854066 0.192831 0.755581 -2.259574 1.869625 H -1.010611 -1.511146 -1.487771 2.061668 -1.932259 0.592004 C -2.127551 0.712983 0.896964 -1.376682 -1.958123 0.227378 H -2.206301 1.774690 1.119018 -2.167323 -1.839153 -0.523269 H -2.564117 0.005078 1.597785 -1.683145 -2.278525 1.231585 V 0.708795 -0.086931 -0.047423 0.000000 0.000000 0.343733
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Table S5. Optimized coordinates for the [(CH2)3C]2Cr structure Cr-1S.
B3LYP BP86 x y z x y z
C 0.000000 1.392942 1.572196 0.000000 1.399928 1.561766 H -0.917253 1.975140 1.661973 -0.924495 1.988007 1.645212 H 0.917253 1.975140 1.661973 0.924495 1.988007 1.645212 C 0.000000 0.000000 1.960664 0.000000 0.000000 1.967696 C -1.206323 -0.696471 1.572196 -1.212373 -0.699964 1.561766 H -1.251895 -1.781935 1.661973 -1.259417 -1.794639 1.645212 H -2.169148 -0.193206 1.661973 -2.183912 -0.193368 1.645212 C 1.206323 -0.696471 1.572196 1.212373 -0.699964 1.561766 H 2.169148 -0.193206 1.661973 2.183912 -0.193368 1.645212 H 1.251895 -1.781935 1.661973 1.259417 -1.794639 1.645212 C 1.206323 -0.696471 -1.572196 1.212373 -0.699964 -1.561766 H 1.251895 -1.781935 -1.661973 1.259417 -1.794639 -1.645212 H 2.169148 -0.193206 -1.661973 2.183912 -0.193368 -1.645212 C 0.000000 0.000000 -1.960664 0.000000 0.000000 -1.967696 C -1.206323 -0.696471 -1.572196 -1.212373 -0.699964 -1.561766 H -2.169148 -0.193206 -1.661973 -2.183912 -0.193368 -1.645212 H -1.251895 -1.781935 -1.661973 -1.259417 -1.794639 -1.645212 C 0.000000 1.392942 -1.572196 0.000000 1.399928 -1.561766 H 0.917253 1.975140 -1.661973 0.924495 1.988007 -1.645212 H -0.917253 1.975140 -1.661973 -0.924495 1.988007 -1.645212 Cr 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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Table S6. Optimized coordinates for the [(CH2)3C]2Cr structure Cr-1T.
B3LYP BP86 x y z x y z
C -1.398807 0.025932 1.445103 1.506628 -0.741556 1.214851 H -1.386013 0.949846 2.021547 1.424272 -1.834104 1.270995 H -1.386017 -0.897998 2.021522 1.636693 -0.222742 2.175467 C -1.963586 0.025955 0.123493 2.009563 -0.132380 0.004323 C -1.744315 1.247079 -0.590415 1.511869 -0.800372 -1.176873 H -1.982237 1.292458 -1.654440 1.645798 -0.329737 -2.161509 H -1.784121 2.193281 -0.053462 1.429499 -1.894347 -1.179231 C -1.744316 -1.195144 -0.590460 1.939807 1.304686 -0.029945 H -1.784133 -2.141367 -0.053547 2.131941 1.876029 0.888575 H -1.982234 -1.240477 -1.654488 2.134078 1.832200 -0.973909 C 1.881927 -1.195145 -0.590451 -1.939807 1.304686 -0.029945 H 2.119853 -1.240485 -1.654477 -2.134078 1.832200 -0.973908 H 1.921730 -2.141365 -0.053533 -2.131941 1.876029 0.888575 C 2.101195 0.025954 0.123501 -2.009563 -0.132379 0.004323 C 1.881929 1.247078 -0.590409 -1.511869 -0.800372 -1.176873 H 1.921745 2.193282 -0.053462 -1.429499 -1.894346 -1.179232 H 2.119851 1.292450 -1.654435 -1.645798 -0.329736 -2.161509 C 1.536411 0.025931 1.445109 -1.506628 -0.741556 1.214851 H 1.523614 -0.898003 2.021521 -1.636693 -0.222743 2.175467 H 1.523619 0.949841 2.021559 -1.424272 -1.834104 1.270995 Cr 0.068805 0.025961 -0.198111 0.000000 0.232536 -0.007877
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Table S7. Optimized coordinates for the [(CH2)3C]2Cr structure Cr-1Q.
B3LYP BP86 x y z x y z
C 0.317884 1.518599 1.083004 -1.616665 -1.291869 0.675892 H 1.401420 1.643074 1.142128 -1.610275 -1.394109 1.769794 H -0.222630 1.622621 2.020803 -1.716781 -2.220906 0.102394 C -0.347200 1.790913 -0.150685 -2.059963 -0.052588 0.083235 C 0.317884 1.518599 -1.384374 -1.787318 1.182850 0.774894 H -0.222630 1.622621 -2.322173 -2.009851 2.132951 0.273545 H 1.401420 1.643074 -1.443498 -1.788944 1.199347 1.873387 C -1.776792 1.983035 -0.150685 -1.896463 0.017170 -1.346918 H -2.325415 2.073965 0.783950 -1.892487 -0.900005 -1.949350 H -2.325415 2.073965 -1.085320 -2.030992 0.970212 -1.874074 C 0.317884 -2.226185 -1.374467 1.787318 1.182850 -0.774893 H 0.858734 -2.163920 -2.317442 2.009851 2.132951 -0.273543 H -0.674548 -2.676664 -1.421241 1.788946 1.199348 -1.873386 C 1.057074 -2.290711 -0.150685 2.059963 -0.052588 -0.083234 C 2.243952 -1.466881 -0.150685 1.896460 0.017169 1.346918 H 2.809941 -1.355552 0.774650 1.892485 -0.900007 1.949349 H 2.809941 -1.355552 -1.076020 2.030988 0.970211 1.874076 C 0.317884 -2.226185 1.073097 1.616666 -1.291868 -0.675893 H -0.674548 -2.676664 1.119871 1.610277 -1.394108 -1.769795 H 0.858734 -2.163920 2.016072 1.716782 -2.220906 -0.102395 Cr 0.377335 -0.353382 -0.150685 0.000000 0.089927 0.000000
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Table S8. Optimized coordinates for the [(CH2)3C]2Mn structure Mn-1D.
B3LYP BP86 x y z x y z
C -1.225082 0.610756 1.603691 -1.236564 0.647017 1.606329 H -2.167873 0.076529 1.700313 -2.190871 0.118151 1.718416 H -1.284417 1.691082 1.740589 -1.296560 1.740160 1.712399 C 0.006834 -0.074175 1.890757 -0.000007 -0.036424 1.945061 C 0.006686 -1.436568 1.425001 -0.000089 -1.403856 1.458886 H 0.929379 -2.014544 1.439427 0.928916 -1.989016 1.479953 H -0.916130 -2.014346 1.439444 -0.929164 -1.988904 1.479975 C 1.238891 0.610513 1.603721 1.236630 0.646875 1.606278 H 1.298455 1.690820 1.740655 1.296777 1.740011 1.712355 H 2.181565 0.076080 1.700340 2.190872 0.117900 1.718413 C 1.238891 0.610513 -1.731621 1.236630 0.646875 -1.606278 H 2.181565 0.076080 -1.828240 2.190872 0.117900 -1.718413 H 1.298455 1.690820 -1.868555 1.296777 1.740011 -1.712355 C 0.006834 -0.074175 -2.018657 -0.000007 -0.036424 -1.945061 C 0.006686 -1.436568 -1.552901 -0.000089 -1.403856 -1.458886 H -0.916130 -2.014346 -1.567344 -0.929164 -1.988904 -1.479975 H 0.929379 -2.014544 -1.567327 0.928916 -1.989016 -1.479953 C -1.225082 0.610756 -1.731591 -1.236564 0.647017 -1.606329 H -1.284417 1.691082 -1.868489 -1.296560 1.740160 -1.712399 H -2.167873 0.076529 -1.828213 -2.190871 0.118151 -1.718416 Mn 0.006863 0.087416 -0.063950 0.000017 0.091202 0.000000
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Table S9. Optimized coordinates for the [(CH2)3C]2Mn structure Mn-1Q.
B3LYP BP86 x y z x y z
C -0.663078 1.915040 1.166562 -0.511065 1.903820 1.194583 H -1.746754 2.010118 1.217882 -1.589511 2.014522 1.369159 H -0.116707 2.069466 2.096069 0.150656 2.140311 2.038718 C 0.002444 2.149888 -0.083537 0.000000 1.976788 -0.150163 C -0.732425 1.760488 -1.253054 -0.885223 1.420249 -1.153639 H -0.240576 1.783759 -2.223739 -0.523235 1.312344 -2.183473 H -1.817590 1.847453 -1.252704 -1.968871 1.540297 -1.030765 C 1.402680 1.835323 -0.101128 1.388638 1.617278 -0.297232 H 1.991904 1.985819 0.802383 2.089046 1.856571 0.514613 H 1.943227 1.862270 -1.045609 1.819202 1.520691 -1.299977 C 0.737313 -1.538022 -1.253054 0.885223 -1.420249 -1.153639 H 0.245464 -1.561293 -2.223739 0.523235 -1.312344 -2.183473 H 1.822478 -1.624987 -1.252704 1.968871 -1.540297 -1.030765 C 0.002444 -1.927422 -0.083537 0.000000 -1.976788 -0.150163 C -1.397792 -1.612857 -0.101128 -1.388638 -1.617278 -0.297232 H -1.987016 -1.763353 0.802383 -2.089046 -1.856571 0.514613 H -1.938339 -1.639804 -1.045609 -1.819202 -1.520691 -1.299977 C 0.667966 -1.692574 1.166562 0.511065 -1.903820 1.194583 H 1.751642 -1.787652 1.217882 1.589511 -2.014522 1.369159 H 0.121595 -1.847000 2.096069 -0.150656 -2.140311 2.038718 Mn 0.002444 0.111233 0.059807 0.000000 0.000000 0.242434
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Table S10. Optimized coordinates for the [(CH2)3C]2Fe structure Fe-1S.
B3LYP BP86 x y z x y z
C -1.315849 -0.000023 1.418016 -1.199040 -0.054569 1.447048 H -1.304985 0.921539 1.997808 -1.188708 0.875847 2.030293 H -1.304979 -0.921614 1.997764 -1.188700 -0.985006 2.030257 C -1.903457 -0.000001 0.105036 -1.761493 -0.054548 0.114416 C -1.656266 1.235645 -0.586372 -1.472146 1.192540 -0.565834 H -1.863725 1.303095 -1.655468 -1.623077 1.267286 -1.653272 H -1.722456 2.173213 -0.039410 -1.568109 2.134818 -0.014306 C -1.656263 -1.235627 -0.586411 -1.472145 -1.301617 -0.565874 H -1.722466 -2.173209 -0.039474 -1.568117 -2.243911 -0.014377 H -1.863720 -1.303044 -1.655510 -1.623076 -1.376323 -1.653315 C 1.656270 -1.235624 -0.586409 1.773419 -1.301612 -0.565872 H 1.863734 -1.303035 -1.655506 1.924355 -1.376318 -1.653312 H 1.722460 -2.173211 -0.039480 1.869381 -2.243910 -0.014378 C 1.903457 -0.000002 0.105044 2.062760 -0.054548 0.114424 C 1.656264 1.235648 -0.586360 1.773413 1.192544 -0.565822 H 1.722462 2.173210 -0.039388 1.869380 2.134818 -0.014290 H 1.863725 1.303104 -1.655454 1.924349 1.267291 -1.653259 C 1.315842 -0.000026 1.418020 1.500303 -0.054574 1.447054 H 1.304978 -0.921608 1.997782 1.489969 -0.985008 2.030268 H 1.304968 0.921545 1.997799 1.489959 0.875845 2.030293 Fe 0.000000 0.000003 -0.208263 0.150634 -0.054545 -0.140783
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Table S11. Optimized coordinates for the [(CH2)3C]2Fe structure Fe-1T.
B3LYP BP86 x y z x y z
C 0.000000 1.400464 1.606559 0.000000 1.404442 1.569795 H -0.921874 1.972398 1.694845 -0.928794 1.983285 1.650706 H 0.921874 1.972398 1.694845 0.928794 1.983285 1.650706 C 0.000000 0.000000 1.938679 0.000000 0.000000 1.929838 C -1.212837 -0.700232 1.606559 -1.216283 -0.702221 1.569795 H -1.247210 -1.784566 1.694845 -1.253178 -1.796002 1.650706 H -2.169084 -0.187832 1.694845 -2.181972 -0.187283 1.650706 C 1.212837 -0.700232 1.606559 1.216283 -0.702221 1.569795 H 2.169084 -0.187832 1.694845 2.181972 -0.187283 1.650706 H 1.247210 -1.784566 1.694845 1.253178 -1.796002 1.650706 C 1.212837 -0.700232 -1.606559 1.216283 -0.702221 -1.569795 H 1.247210 -1.784566 -1.694845 1.253178 -1.796002 -1.650706 H 2.169084 -0.187832 -1.694845 2.181972 -0.187283 -1.650706 C 0.000000 0.000000 -1.938679 0.000000 0.000000 -1.929838 C -1.212837 -0.700232 -1.606559 -1.216283 -0.702221 -1.569795 H -2.169084 -0.187832 -1.694845 -2.181972 -0.187283 -1.650706 H -1.247210 -1.784566 -1.694845 -1.253178 -1.796002 -1.650706 C 0.000000 1.400464 -1.606559 0.000000 1.404442 -1.569795 H 0.921874 1.972398 -1.694845 0.928794 1.983285 -1.650706 H -0.921874 1.972398 -1.694845 -0.928794 1.983285 -1.650706 Fe 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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Table S12. Optimized coordinates for the [(CH2)3C]2Fe structure Fe-1Q.
B3LYP BP86 x y z x y z
C -2.501637 -0.000024 1.461014 1.569538 1.235228 -0.611566 H -2.682241 0.932741 1.990084 1.691986 2.204209 -0.108739 H -2.682228 -0.932814 1.990045 1.659118 1.272903 -1.708868 C -2.078851 -0.000001 0.115250 2.040152 0.022884 0.066141 C -1.635251 1.211960 -0.564098 2.493986 0.022872 1.410318 H -1.761818 1.257710 -1.648983 2.685270 -0.917462 1.939613 H -1.758123 2.167602 -0.055340 2.685233 0.963194 1.939649 C -1.635258 -1.211936 -0.564142 1.569541 -1.189450 -0.611585 H -1.758142 -2.167601 -0.055430 1.659129 -1.227123 -1.708886 H -1.761813 -1.257638 -1.649030 1.691976 -2.158435 -0.108762 C 1.635264 -1.211943 -0.564128 -1.628269 -1.189447 -0.611589 H 1.761846 -1.257657 -1.649012 -1.750710 -2.158437 -0.108775 H 1.758126 -2.167601 -0.055398 -1.717868 -1.227107 -1.708890 C 2.078850 -0.000003 0.115267 -2.098884 0.022885 0.066142 C 1.635274 1.211955 -0.564093 -2.552725 0.022868 1.410316 H 1.758151 2.167603 -0.055348 -2.743986 0.963188 1.939644 H 1.761844 1.257691 -1.648978 -2.743998 -0.917471 1.939607 C 2.501595 -0.000025 1.461045 -1.628268 1.235230 -0.611564 H 2.682180 -0.932807 1.990090 -1.717857 1.272907 -1.708866 H 2.682171 0.932747 1.990112 -1.750713 2.204211 -0.108737 Fe 0.000005 0.000005 -0.250750 -0.029368 0.022885 -0.198661
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Table S13. Optimized coordinates for the [(CH2)3C]2Co structure Co-1D.
B3LYP BP86 x y z x y z
C -0.693509 1.852334 0.868539 -1.435632 0.352298 1.390548 H -0.475221 1.997336 1.925891 -1.478095 1.402575 1.706455 H -1.696370 2.122359 0.546420 -1.427098 -0.397682 2.189942 C 0.385349 1.865780 -0.083857 -1.901210 -0.016279 0.071840 C 1.636653 1.321105 0.364434 -1.650752 1.016407 -0.914659 H 2.441776 1.181031 -0.354193 -1.786592 0.793130 -1.981800 H 1.939844 1.456387 1.400875 -1.735930 2.070099 -0.626181 C 0.000000 1.467251 -1.408651 -1.578115 -1.371900 -0.315881 H -1.000312 1.696908 -1.770983 -1.608144 -2.163141 0.443399 H 0.764891 1.313757 -2.165751 -1.749854 -1.693482 -1.350972 C 0.000000 -1.467251 -1.408651 1.650752 -1.016379 -0.914691 H 1.000312 -1.696908 -1.770983 1.786590 -0.793073 -1.981826 H -0.764891 -1.313757 -2.165751 1.735918 -2.070078 -0.626240 C -0.385349 -1.865780 -0.083857 1.901210 0.016274 0.071841 C 0.693509 -1.852334 0.868539 1.578125 1.371912 -0.315831 H 0.475221 -1.997336 1.925891 1.608154 2.163119 0.443484 H 1.696370 -2.122359 0.546420 1.749868 1.693526 -1.350911 C -1.636653 -1.321105 0.364434 1.435624 -0.352351 1.390536 H -2.441776 -1.181031 -0.354193 1.478084 -1.402641 1.706401 H -1.939844 -1.456387 1.400875 1.427097 0.397591 2.189965 Co 0.000000 0.000000 0.146293 0.000000 0.000006 -0.131257
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Table S14. Optimized coordinates for the [(CH2)3C]2Co structure Co-1Q.
B3LYP BP86 x y z x y z
C 1.217888 1.597658 0.582076 1.213284 1.563045 0.627297 H 2.166210 1.737237 0.065798 2.179568 1.657417 0.114143 H 1.279150 1.626824 1.670954 1.260630 1.623382 1.723715 C 0.000000 2.009230 -0.066182 0.000000 1.983132 -0.056964 C 0.000000 2.417584 -1.442969 0.000000 2.287219 -1.457496 H -0.934048 2.574571 -1.976976 -0.941133 2.411934 -2.003966 H 0.934048 2.574571 -1.976976 0.941133 2.411934 -2.003966 C -1.217888 1.597658 0.582076 -1.213284 1.563045 0.627297 H -1.279150 1.626824 1.670954 -1.260630 1.623382 1.723715 H -2.166210 1.737237 0.065798 -2.179568 1.657417 0.114143 C -1.217888 -1.597658 0.582076 -1.213284 -1.563045 0.627297 H -2.166210 -1.737237 0.065798 -2.179568 -1.657417 0.114143 H -1.279150 -1.626824 1.670954 -1.260630 -1.623382 1.723715 C 0.000000 -2.009230 -0.066182 0.000000 -1.983132 -0.056964 C 0.000000 -2.417584 -1.442969 0.000000 -2.287219 -1.457496 H 0.934048 -2.574571 -1.976976 0.941133 -2.411934 -2.003966 H -0.934048 -2.574571 -1.976976 -0.941133 -2.411934 -2.003966 C 1.217888 -1.597658 0.582076 1.213284 -1.563045 0.627297 H 1.279150 -1.626824 1.670954 1.260630 -1.623382 1.723715 H 2.166210 -1.737237 0.065798 2.179568 -1.657417 0.114143 Co 0.000000 0.000000 0.188922 0.000000 0.000000 0.140105
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Table S15. Optimized coordinates for the [(CH2)3C]2Ni structure Ni-1S.
B3LYP BP86 x y z x y z
C 0.000000 1.398859 1.566884 0.000000 1.407920 1.558834 H -0.925338 1.965971 1.642634 -0.933260 1.978951 1.633267 H 0.925338 1.965971 1.642634 0.933260 1.978951 1.633267 C 0.000000 0.000000 1.898402 0.000000 0.000000 1.895899 C -1.211448 -0.699430 1.566884 -1.219295 -0.703960 1.558834 H -1.239911 -1.784352 1.642634 -1.247192 -1.797702 1.633267 H -2.165250 -0.181619 1.642634 -2.180452 -0.181248 1.633267 C 1.211448 -0.699430 1.566884 1.219295 -0.703960 1.558834 H 2.165250 -0.181619 1.642634 2.180452 -0.181248 1.633267 H 1.239911 -1.784352 1.642634 1.247192 -1.797702 1.633267 C 0.000000 -1.398859 -1.566884 0.000000 -1.407920 -1.558834 H -0.925338 -1.965971 -1.642634 -0.933260 -1.978951 -1.633267 H 0.925338 -1.965971 -1.642634 0.933260 -1.978951 -1.633267 C 0.000000 0.000000 -1.898402 0.000000 0.000000 -1.895899 C -1.211448 0.699430 -1.566884 -1.219295 0.703960 -1.558834 H -1.239911 1.784352 -1.642634 -1.247192 1.797702 -1.633267 H -2.165250 0.181619 -1.642634 -2.180452 0.181248 -1.633267 C 1.211448 0.699430 -1.566884 1.219295 0.703960 -1.558834 H 2.165250 0.181619 -1.642634 2.180452 0.181248 -1.633267 H 1.239911 1.784352 -1.642634 1.247192 1.797702 -1.633267 Ni 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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Table S16. Optimized coordinates for the [(CH2)3C]2Ni structure Ni-1T.
B3LYP BP86 x y z x y z
C -2.146802 -1.462740 0.002127 2.135123 -1.591965 -0.000004 H -2.239905 -2.011254 0.936265 2.205988 -2.147802 -0.941526 H -2.239885 -2.011281 -0.931996 2.205976 -2.147823 0.941506 C -1.898367 -0.053174 0.002121 1.937400 -0.171125 0.000005 C -1.559116 0.641273 1.216424 1.603972 0.538742 -1.221391 H -1.722454 1.719706 1.273995 1.779395 1.624085 -1.274896 H -1.625805 0.113537 2.165628 1.659973 0.008934 -2.179949 C -1.559114 0.641284 -1.212169 1.603968 0.538738 1.221400 H -1.625804 0.113596 -2.161400 1.659961 0.008937 2.179962 H -1.722411 1.719726 -1.269694 1.779385 1.624082 1.274902 C 1.667979 0.641276 -1.212165 -1.603969 0.538743 1.221392 H 1.831317 1.719708 -1.269735 -1.779388 1.624086 1.274898 H 1.734669 0.113541 -2.161370 -1.659971 0.008933 2.179949 C 2.007231 -0.053173 0.002137 -1.937400 -0.171121 -0.000005 C 1.667977 0.641282 1.216428 -1.603966 0.538742 -1.221399 H 1.734667 0.113593 2.165657 -1.659961 0.008941 -2.179961 H 1.831273 1.719724 1.273955 -1.779379 1.624086 -1.274901 C 2.255668 -1.462738 0.002129 -2.135131 -1.591960 0.000003 H 2.348772 -2.011251 -0.932010 -2.205999 -2.147798 0.941524 H 2.348752 -2.011281 0.936251 -2.205987 -2.147817 -0.941508 Ni 0.054432 0.515021 0.002129 0.000001 0.367371 0.000000
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Table S17. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Ti-1S of [(CH2)3C]2Ti.
B3LYP BP86 B3LYP BP86 B3LYP BP86 56( 2) 48( 3) 757( 0) 726( 0) 1360( 26) 1320( 19) 56( 2) 48( 3) 757( 0) 726( 0) 1488( 0) 1438( 0) 124( 0) 129( 0) 786( 122) 751( 99) 1488( 0) 1438( 0) 190( 0) 188( 0) 786( 122) 751( 99) 1494( 74) 1445( 73) 190( 0) 188( 0) 803( 0) 775( 0) 1494( 74) 1445( 72) 292( 1) 290( 0) 832( 46) 801( 73) 1504( 2) 1452( 1) 292( 1) 290( 0) 880( 122) 837( 89) 1506( 0) 1454( 0) 308( 0) 299( 0) 894( 0) 851( 0) 3112( 4) 3039( 5) 441( 0) 424( 0) 956( 0) 918( 0) 3112( 4) 3039( 5) 441( 0) 424( 0) 959( 0) 921( 0) 3113( 0) 3040( 0) 444( 0) 427( 0) 966( 5) 944( 8) 3113( 0) 3040( 0) 444( 0) 427( 0) 974( 0) 949( 0) 3123( 1) 3049( 0) 481( 50) 466( 35) 1044( 0) 1010( 0) 3124( 0) 3050( 0) 566( 0) 530( 0) 1044( 0) 1010( 0) 3202( 0) 3130( 0) 607( 0) 578( 0) 1044( 13) 1010( 12) 3203( 0) 3131( 0) 709( 0) 680( 0) 1044( 13) 1010( 12) 3209( 0) 3136( 0) 709( 0) 680( 0) 1354( 0) 1315( 0) 3209( 0) 3136( 0) 734( 0) 705( 1) 1354( 0) 1315( 0) 3210( 27) 3137( 29) 734( 0) 705( 1) 1360( 26) 1320( 19) 3210( 27) 3137( 29)
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Table S18. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Ti-1T of [(CH2)3C]2Ti.
B3LYP BP86 B3LYP BP86 B3LYP BP86 62( 0) 85( 0) 722( 1) 702( 18) 1372( 1) 1316( 1) 72( 4) 104( 0) 726( 32) 714( 18) 1475( 29) 1426( 14) 102( 2) 127( 58) 760( 30) 728( 17) 1479( 4) 1428( 15) 118( 0) 132( 0) 772( 22) 740( 14) 1484( 19) 1432( 1) 211( 13) 200( 0) 786( 47) 771( 22) 1495( 17) 1435( 11) 275( 4) 271( 25) 808( 53) 781( 32) 1498( 1) 1450( 5) 293( 5) 276( 5) 829( 28) 803( 2) 1501( 2) 1452( 0) 327( 3) 332( 3) 880( 10) 831( 4) 3106( 5) 3045( 7) 409( 1) 393( 10) 922( 7) 911( 0) 3118( 5) 3045( 4) 416( 2) 403( 0) 948( 6) 913( 2) 3128( 1) 3061( 5) 427( 1) 410( 0) 949( 1) 915( 2) 3132( 6) 3062( 10) 433( 1) 411( 1) 953( 0) 916( 6) 3137( 3) 3069( 8) 440( 1) 416( 0) 1021( 7) 996( 0) 3158( 2) 3069( 0) 472( 1) 539( 0) 1028( 2) 997( 1) 3192( 8) 3133( 6) 558( 8) 555( 1) 1034( 3) 1000( 0) 3208( 6) 3133( 7) 594( 3) 589( 0) 1040( 3) 1004( 0) 3219( 2) 3156( 10) 627( 3) 611( 2) 1332( 19) 1298( 0) 3222( 9) 3156( 1) 687( 5) 648( 2) 1347( 16) 1309( 5) 3236( 4) 3167( 1) 712( 6) 665( 2) 1354( 4) 1315( 31) 3266( 3) 3167( 8)
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Table S19. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure V-1D of [(CH2)3C]2V.
B3LYP BP86 B3LYP BP86 B3LYP BP86 82( 0) 92( 0) 780( 0) 755( 0) 1353( 0) 1313( 12) 82( 0) 96( 0) 780( 0) 755( 0) 1486( 0) 1432( 0) 140( 0) 143( 0) 789( 0) 756( 0) 1486( 0) 1432( 0) 249( 0) 250( 0) 793( 1) 765( 3) 1488( 55) 1435( 50) 249( 0) 252( 0) 817( 84) 786( 59) 1488( 55) 1435( 50) 307( 0) 308( 0) 817( 84) 786( 58) 1503( 1) 1448( 1) 359( 2) 363( 1) 887( 67) 844( 60) 1506( 0) 1451( 0) 359( 2) 363( 1) 909( 0) 867( 0) 3121( 5) 3047( 7) 437( 0) 423( 0) 948( 0) 909( 0) 3121( 5) 3047( 7) 437( 0) 424( 0) 952( 0) 912( 0) 3122( 0) 3048( 0) 441( 0) 426( 0) 972( 9) 949( 15) 3122( 0) 3048( 0) 441( 0) 427( 0) 975( 0) 949( 0) 3131( 1) 3056( 0) 471( 7) 457( 2) 1037( 0) 1002( 0) 3133( 0) 3057( 0) 591( 0) 559( 0) 1037( 0) 1002( 0) 3211( 0) 3138( 0) 647( 0) 625( 0) 1040( 4) 1005( 3) 3211( 0) 3138( 0) 720( 0) 690( 0) 1040( 4) 1006( 3) 3216( 14) 3142( 0) 720( 0) 690( 0) 1352( 20) 1312( 0) 3216( 14) 3142( 0) 723( 0) 692( 0) 1352( 20) 1312( 0) 3217( 0) 3142( 15) 723( 0) 693( 0) 1353( 0) 1313( 12) 3217( 0) 3143( 15)
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Table S20. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure V-1Q of [(CH2)3C]2V.
B3LYP BP86 B3LYP BP86 B3LYP BP86 56( 4) 102( 1) 743( 5) 716( 7) 1376( 2) 1327( 3) 68( 1) 106( 0) 747( 11) 723( 16) 1479( 30) 1431( 9) 77( 1) 136( 4) 765( 23) 744( 6) 1481( 5) 1434( 22) 124( 1) 144( 35) 780( 18) 765( 13) 1491( 22) 1438( 4) 236( 6) 201( 0) 788( 78) 770( 18) 1497( 13) 1442( 8) 272( 8) 276( 17) 818( 54) 797( 35) 1501( 6) 1454( 15) 299( 3) 296( 1) 838( 36) 830( 6) 1507( 14) 1456( 3) 315( 2) 336( 5) 884( 20) 852( 2) 3106( 5) 3043( 4) 387( 2) 400( 0) 923( 8) 919( 0) 3115( 7) 3043( 6) 421( 1) 404( 0) 950( 0) 919( 0) 3116( 1) 3066( 6) 432( 1) 412( 4) 957( 0) 922( 2) 3132( 2) 3067( 15) 435( 2) 414( 3) 961( 5) 927( 7) 3137( 7) 3073( 0) 435( 0) 418( 0) 1025( 2) 1000( 1) 3160( 2) 3073( 8) 449( 6) 560( 1) 1026( 7) 1001( 1) 3196( 8) 3133( 9) 558( 18) 572( 0) 1037( 5) 1006( 0) 3205( 9) 3134( 8) 615( 6) 617( 0) 1044( 3) 1008( 1) 3216( 3) 3164( 2) 626( 3) 641( 4) 1342( 8) 1298( 2) 3230( 9) 3165( 12) 701( 8) 669( 4) 1348( 14) 1315( 8) 3238( 4) 3174( 2) 716( 6) 692( 4) 1367( 12) 1324( 28) 3271( 4) 3174( 10)
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Table S21. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Cr-1S of [(CH2)3C]2Cr.
B3LYP BP86 B3LYP BP86 B3LYP BP86 154( 0) 155( 0) 752( 5) 726( 0) 1356( 0) 1312( 0) 160( 2) 165( 2) 766( 0) 728( 2) 1484( 29) 1428( 0) 160( 2) 165( 2) 856( 0) 825( 0) 1484( 29) 1428( 0) 314( 0) 307( 0) 856( 0) 825( 0) 1485( 0) 1429( 25) 314( 0) 307( 0) 895( 24) 858( 12) 1485( 0) 1429( 25) 336( 0) 332( 0) 895( 24) 858( 12) 1499( 1) 1443( 1) 414( 1) 403( 1) 908( 21) 861( 19) 1504( 0) 1448( 0) 414( 1) 403( 1) 935( 0) 893( 0) 3127( 0) 3052( 0) 450( 0) 439( 0) 935( 0) 894( 0) 3127( 0) 3052( 0) 450( 0) 439( 0) 939( 0) 899( 0) 3127( 12) 3052( 15) 458( 1) 455( 1) 985( 0) 954( 0) 3127( 12) 3052( 15) 458( 1) 455( 1) 986( 12) 960( 17) 3135( 2) 3059( 1) 473( 4) 456( 14) 1028( 0) 993( 0) 3136( 0) 3060( 0) 614( 0) 574( 0) 1028( 0) 993( 0) 3213( 0) 3138( 0) 694( 0) 668( 0) 1039( 0) 1005( 0) 3214( 0) 3139( 0) 705( 1) 672( 0) 1039( 0) 1005( 0) 3218( 13) 3143( 0) 706( 1) 672( 0) 1352( 3) 1311( 1) 3218( 13) 3143( 0) 715( 0) 675( 0) 1352( 3) 1311( 1) 3218( 0) 3143( 13) 715( 0) 675( 0) 1356( 0) 1312( 0) 3218( 0) 3143( 13)
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Table S22. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Cr-1T of [(CH2)3C]2Cr.
B3LYP BP86 B3LYP BP86 B3LYP BP86 15( 1) 69( 0) 771( 0) 746( 0) 1376( 19) 1336( 5) 62( 0) 82( 0) 775( 2) 747( 0) 1491( 7) 1437( 0) 134( 0) 136( 0) 783( 2) 773( 1) 1497( 24) 1444( 27) 220( 7) 247( 0) 794( 92) 780( 55) 1501( 0) 1452( 4) 242( 0) 258( 0) 821( 12) 805( 0) 1503( 82) 1453( 4) 260( 6) 274( 1) 844( 31) 842( 12) 1507( 0) 1453( 39) 270( 0) 325( 5) 880( 49) 849( 59) 1512( 3) 1459( 16) 309( 5) 346( 1) 908( 1) 876( 0) 3123( 2) 3053( 0) 410( 2) 405( 5) 956( 0) 915( 0) 3124( 0) 3053( 12) 417( 1) 411( 0) 959( 0) 919( 0) 3129( 0) 3053( 0) 434( 2) 416( 0) 976( 6) 957( 12) 3129( 14) 3054( 15) 441( 2) 421( 0) 978( 0) 958( 0) 3141( 1) 3061( 1) 442( 0) 445( 1) 1037( 2) 1004( 0) 3142( 4) 3062( 0) 619( 3) 604( 0) 1041( 2) 1007( 1) 3222( 6) 3147( 7) 639( 0) 632( 0) 1044( 0) 1009( 0) 3222( 0) 3148( 0) 720( 4) 674( 8) 1046( 10) 1012( 3) 3226( 0) 3150( 3) 725( 1) 703( 0) 1351( 4) 1314( 0) 3227( 17) 3152( 0) 734( 0) 714( 0) 1359( 5) 1321( 3) 3236( 0) 3154( 0) 752( 2) 720( 2) 1375( 0) 1335( 1) 3238( 16) 3156( 23)
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Table S23. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Cr-1Q of [(CH2)3C]2Cr.
B3LYP BP86 B3LYP BP86 B3LYP BP86 50( 1) 43( 0) 726( 16) 687( 3) 1381( 1) 1324( 3) 70( 0) 68( 63) 747( 6) 730( 6) 1482( 12) 1433( 2) 75( 0) 103( 0) 750( 18) 745( 73) 1483( 21) 1438( 1) 118( 1) 137( 33) 779( 84) 747( 13) 1499( 1) 1442( 16) 196( 31) 206( 1) 786( 8) 770( 4) 1501( 59) 1442( 38) 248( 0) 207( 1) 802( 53) 783( 22) 1504( 15) 1455( 0) 266( 1) 232( 12) 824( 130) 800( 12) 1507( 1) 1455( 3) 300( 8) 279( 1) 869( 30) 825( 1) 3121( 0) 3059( 6) 360( 6) 333( 0) 921( 3) 920( 0) 3121( 8) 3060( 1) 412( 6) 358( 9) 949( 0) 922( 0) 3126( 3) 3064( 1) 416( 0) 406( 1) 960( 0) 934( 4) 3129( 2) 3064( 15) 433( 5) 407( 1) 967( 3) 935( 0) 3133( 2) 3072( 6) 435( 0) 414( 0) 1023( 7) 1004( 0) 3160( 2) 3072( 0) 447( 17) 566( 0) 1028( 2) 1005( 5) 3218( 2) 3157( 4) 530( 23) 572( 1) 1038( 3) 1005( 1) 3224( 6) 3158( 4) 606( 19) 587( 0) 1045( 5) 1006( 0) 3227( 11) 3163( 16) 629( 0) 610( 3) 1346( 6) 1309( 1) 3229( 5) 3163( 1) 693( 7) 679( 0) 1350( 3) 1309( 0) 3231( 1) 3175( 0) 720( 11) 680( 2) 1374( 16) 1316( 20) 3272( 5) 3176( 7)
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Table S24. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Mn-1D of [(CH2)3C]2Mn.
B3LYP BP86 B3LYP BP86 B3LYP BP86 81( 0) 103( 15) 738( 7) 739( 6) 1380( 0) 1330( 0) 129( 16) 120( 0) 755( 4) 742( 0) 1490( 2) 1435( 1) 129( 0) 171( 2) 812( 0) 809( 0) 1492( 10) 1437( 12) 247( 2) 303( 2) 853( 18) 837( 12) 1497( 31) 1440( 31) 277( 14) 318( 0) 859( 36) 855( 11) 1501( 0) 1442( 0) 294( 0) 323( 0) 880( 15) 870( 4) 1509( 0) 1456( 0) 312( 50) 337( 6) 893( 15) 880( 18) 1513( 3) 1460( 3) 354( 7) 384( 1) 907( 7) 906( 2) 3132( 3) 3053( 0) 359( 1) 390( 1) 948( 0) 907( 0) 3133( 0) 3053( 8) 395( 2) 417( 0) 951( 0) 911( 0) 3136( 0) 3056( 0) 427( 3) 438( 5) 979( 0) 960( 0) 3137( 14) 3057( 24) 429( 1) 440( 0) 980( 8) 963( 13) 3144( 2) 3062( 2) 444( 0) 446( 9) 1026( 1) 995( 0) 3146( 3) 3063( 2) 613( 45) 604( 16) 1034( 0) 1002( 0) 3228( 9) 3148( 7) 668( 0) 662( 1) 1037( 0) 1005( 0) 3229( 0) 3149( 0) 684( 7) 668( 0) 1042( 2) 1010( 0) 3232( 13) 3151( 1) 725( 1) 700( 0) 1354( 0) 1315( 0) 3232( 1) 3152( 11) 725( 0) 705( 2) 1356( 0) 1316( 0) 3239( 24) 3153( 22) 732( 0) 718( 0) 1377( 2) 1330( 1) 3239( 0) 3154( 0)
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Table S25. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Mn-1Q of [(CH2)3C]2Mn.
B3LYP BP86 B3LYP BP86 B3LYP BP86 23( 0) 61( 0) 776( 2) 743( 1) 1371( 0) 1337( 1) 34( 0) 107( 1) 790( 58) 763( 20) 1491( 48) 1443( 18) 50( 0) 126( 1) 794( 4) 776( 3) 1491( 50) 1446( 19) 210( 1) 242( 3) 796( 33) 779( 2) 1499( 1) 1453( 26) 212( 1) 257( 2) 797( 83) 808( 17) 1500( 1) 1457( 6) 234( 0) 268( 0) 799( 1) 808( 30) 1510( 0) 1458( 14) 235( 0) 276( 1) 859( 45) 835( 55) 1511( 0) 1459( 1) 266( 0) 299( 2) 875( 2) 855( 6) 3137( 2) 3059( 1) 426( 0) 403( 0) 960( 0) 922( 0) 3138( 2) 3059( 6) 426( 0) 407( 1) 962( 0) 923( 0) 3141( 2) 3066( 11) 442( 0) 419( 1) 963( 17) 948( 0) 3142( 1) 3066( 3) 443( 0) 422( 0) 966( 0) 949( 14) 3148( 2) 3072( 2) 444( 11) 431( 4) 1041( 9) 1008( 3) 3148( 0) 3072( 2) 628( 0) 623( 1) 1041( 9) 1009( 4) 3236( 0) 3157( 1) 636( 0) 634( 0) 1045( 0) 1011( 1) 3236( 3) 3157( 7) 727( 0) 699( 0) 1045( 0) 1012( 0) 3242( 7) 3166( 7) 727( 0) 717( 1) 1355( 11) 1323( 1) 3242( 3) 3167( 1) 740( 1) 724( 1) 1355( 11) 1326( 2) 3245( 5) 3170( 14) 741( 0) 731( 2) 1371( 1) 1335( 4) 3245( 4) 3170( 0)
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Table S26. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Fe-1S of [(CH2)3C]2Fe.
B3LYP BP86 B3LYP BP86 B3LYP BP86 79( 0) 69( 0) 785( 0) 751( 11) 1383( 3) 1339( 0) 106( 11) 91( 14) 817( 0) 761( 0) 1495( 2) 1438( 1) 160( 4) 170( 2) 827( 0) 803( 0) 1496( 6) 1441( 5) 308( 0) 302( 5) 868( 34) 830( 26) 1504( 0) 1448( 33) 313( 8) 309( 0) 877( 16) 844( 10) 1505( 44) 1449( 0) 330( 0) 326( 0) 894( 7) 860( 3) 1513( 0) 1462( 0) 343( 9) 339( 6) 953( 0) 913( 0) 1520( 3) 1470( 3) 394( 7) 355( 0) 954( 15) 916( 14) 3129( 7) 3050( 8) 408( 0) 389( 3) 957( 0) 917( 0) 3129( 0) 3050( 0) 417( 0) 408( 1) 970( 1) 936( 1) 3134( 0) 3053( 0) 429( 6) 424( 9) 1007( 0) 973( 1) 3135( 25) 3055( 37) 443( 0) 431( 0) 1010( 6) 975( 8) 3142( 3) 3059( 3) 474( 7) 451( 13) 1034( 0) 1001( 0) 3144( 10) 3060( 6) 656( 15) 618( 20) 1040( 1) 1005( 0) 3229( 8) 3151( 0) 686( 0) 656( 0) 1041( 0) 1008( 1) 3229( 0) 3152( 0) 734( 2) 699( 1) 1051( 1) 1013( 1) 3232( 1) 3154( 0) 753( 3) 722( 4) 1357( 0) 1319( 1) 3233( 14) 3154( 35) 774( 0) 738( 0) 1363( 0) 1319( 0) 3236( 0) 3155( 1) 777( 11) 748( 0) 1381( 0) 1338( 0) 3239( 20) 3156( 12)
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Table S27. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Fe-1T of [(CH2)3C]2Fe.
B3LYP BP86 B3LYP BP86 B3LYP BP86 59( 0) 75( 0) 764( 0) 748( 0) 1371( 0) 1328( 0) 123( 5) 134( 5) 775( 10) 751( 8) 1496( 32) 1444( 25) 123( 5) 134( 5) 834( 0) 814( 0) 1496( 32) 1444( 25) 286( 0) 308( 0) 834( 0) 814( 0) 1499( 0) 1446( 0) 314( 0) 314( 0) 883( 10) 851( 7) 1499( 0) 1446( 0) 314( 0) 314( 0) 883( 10) 851( 7) 1508( 1) 1455( 0) 321( 6) 346( 5) 890( 32) 856( 33) 1512( 0) 1460( 0) 321( 6) 346( 5) 909( 0) 877( 0) 3144( 0) 3065( 0) 418( 0) 409( 0) 952( 0) 912( 0) 3144( 0) 3065( 0) 418( 0) 409( 0) 954( 0) 916( 0) 3145( 14) 3066( 19) 434( 3) 422( 3) 972( 0) 953( 0) 3145( 14) 3066( 19) 434( 3) 422( 3) 976( 16) 960( 13) 3152( 3) 3072( 3) 454( 1) 439( 0) 1033( 0) 999( 0) 3152( 0) 3072( 0) 661( 0) 634( 0) 1033( 0) 999( 0) 3238( 0) 3159( 0) 672( 0) 657( 0) 1039( 0) 1006( 0) 3238( 0) 3159( 0) 741( 0) 710( 0) 1039( 0) 1006( 0) 3242( 13) 3162( 0) 741( 0) 710( 0) 1364( 3) 1325( 1) 3242( 13) 3162( 0) 741( 1) 710( 0) 1364( 3) 1325( 1) 3243( 0) 3162( 15) 741( 0) 710( 0) 1371( 0) 1328( 0) 3243( 0) 3162( 15)
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Table S28. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Fe-1Q of [(CH2)3C]2Fe.
B3LYP BP86 B3LYP BP86 B3LYP BP86 65( 0) 76( 0) 695( 2) 680( 2) 1359( 2) 1335( 12) 95( 4) 106( 2) 712( 0) 696( 0) 1468( 0) 1412( 0) 114( 0) 115( 0) 747( 69) 710( 76) 1470( 15) 1415( 14) 132( 0) 120( 0) 756( 19) 720( 18) 1484( 54) 1436( 4) 183( 0) 180( 0) 842( 0) 821( 0) 1488( 6) 1438( 2) 328( 0) 336( 0) 849( 28) 834( 0) 1494( 11) 1454( 17) 380( 0) 371( 0) 890( 0) 859( 18) 1497( 7) 1454( 7) 384( 0) 377( 0) 900( 21) 865( 0) 3105( 12) 3033( 0) 402( 0) 383( 0) 900( 18) 881( 7) 3105( 0) 3033( 13) 405( 0) 389( 0) 934( 5) 904( 4) 3110( 2) 3037( 2) 407( 6) 397( 2) 953( 0) 915( 0) 3112( 16) 3038( 14) 442( 0) 429( 0) 955( 0) 918( 0) 3158( 10) 3085( 6) 460( 14) 476( 2) 1004( 0) 972( 0) 3159( 4) 3085( 6) 512( 0) 497( 0) 1009( 2) 976( 2) 3203( 16) 3128( 0) 522( 0) 500( 0) 1033( 25) 1000( 7) 3204( 0) 3128( 15) 605( 35) 580( 42) 1035( 0) 1004( 0) 3205( 1) 3129( 0) 627( 0) 609( 0) 1327( 0) 1285( 0) 3206( 15) 3131( 15) 649( 3) 624( 2) 1332( 0) 1287( 0) 3263( 0) 3190( 0) 685( 40) 680( 1) 1352( 132) 1334( 1) 3264( 13) 3190( 14)
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Table S29. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Co-1D of [(CH2)3C]2Co.
B3LYP BP86 B3LYP BP86 B3LYP BP86 61( 1) 86( 0) 769( 0) 748( 0) 1379( 0) 1338( 0) 107( 5) 103( 6) 784( 9) 759( 8) 1498( 19) 1444( 14) 123( 4) 135( 3) 826( 4) 805( 3) 1502( 32) 1446( 9) 283( 1) 294( 1) 856( 11) 826( 10) 1503( 3) 1453( 20) 295( 3) 295( 0) 875( 14) 847( 11) 1505( 1) 1456( 2) 303( 2) 310( 4) 883( 14) 854( 8) 1513( 0) 1461( 0) 308( 3) 315( 1) 897( 31) 865( 30) 1515( 1) 1462( 2) 319( 0) 323( 1) 910( 0) 881( 0) 3145( 12) 3066( 13) 414( 1) 399( 0) 958( 0) 921( 0) 3146( 1) 3066( 3) 418( 0) 400( 0) 959( 0) 922( 0) 3148( 10) 3068( 16) 433( 2) 404( 1) 978( 0) 955( 0) 3149( 2) 3068( 4) 439( 4) 429( 2) 981( 15) 961( 12) 3156( 4) 3073( 4) 448( 2) 429( 3) 1038( 1) 1002( 1) 3156( 3) 3073( 2) 679( 0) 654( 3) 1038( 1) 1003( 0) 3242( 3) 3162( 2) 694( 0) 680( 0) 1041( 0) 1007( 0) 3243( 3) 3163( 9) 737( 3) 701( 2) 1042( 1) 1007( 0) 3246( 2) 3169( 2) 750( 3) 717( 4) 1363( 1) 1322( 0) 3246( 10) 3169( 7) 758( 1) 723( 1) 1373( 1) 1326( 0) 3255( 1) 3171( 16) 762( 1) 745( 0) 1374( 1) 1334( 0) 3255( 9) 3172( 1)
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Table S30. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Co-1Q of [(CH2)3C]2Co.
B3LYP BP86 B3LYP BP86 B3LYP BP86 70( 0) 44( 5) 714( 0) 685( 16) 1371( 0) 1329( 4) 108( 0) 66( 0) 718( 2) 687( 31) 1480( 10) 1433( 16) 113( 11) 115( 0) 720( 43) 702( 0) 1482( 18) 1434( 0) 118( 16) 132( 3) 730( 13) 706( 6) 1492( 15) 1442( 1) 171( 0) 182( 2) 832( 0) 830( 0) 1495( 0) 1444( 15) 320( 24) 340( 0) 863( 3) 841( 5) 1499( 2) 1447( 2) 332( 0) 360( 0) 882( 27) 860( 13) 1502( 4) 1450( 11) 358( 0) 362( 1) 885( 0) 867( 2) 3126( 0) 3051( 0) 380( 0) 387( 4) 914( 2) 899( 1) 3126( 9) 3052( 17) 396( 0) 400( 0) 929( 1) 907( 0) 3130( 1) 3054( 3) 402( 5) 407( 1) 934( 0) 907( 0) 3131( 6) 3056( 5) 424( 4) 419( 0) 944( 0) 908( 4) 3160( 7) 3090( 4) 433( 0) 453( 0) 1010( 3) 979( 0) 3161( 5) 3090( 5) 433( 0) 457( 5) 1014( 0) 983( 0) 3216( 25) 3142( 9) 442( 6) 458( 0) 1023( 13) 991( 2) 3219( 0) 3143( 0) 614( 0) 618( 0) 1025( 0) 994( 0) 3220( 3) 3144( 1) 614( 20) 618( 58) 1347( 26) 1311( 0) 3221( 7) 3145( 10) 633( 14) 643( 1) 1349( 0) 1315( 0) 3270( 15) 3198( 0) 700( 51) 682( 3) 1367( 0) 1328( 0) 3270( 0) 3198( 11)
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Table S31. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Ni-1S of [(CH2)3C]2Ni.
B3LYP BP86 B3LYP BP86 B3LYP BP86 113( 0) 112( 0) 774( 0) 756( 0) 1377( 0) 1336( 0) 148( 3) 150( 3) 797( 8) 774( 6) 1502( 24) 1449( 21) 148( 3) 150( 3) 843( 0) 813( 0) 1502( 24) 1449( 21) 299( 0) 297( 0) 843( 0) 813( 0) 1508( 0) 1456( 0) 299( 0) 297( 0) 865( 27) 835( 18) 1508( 0) 1456( 0) 302( 0) 299( 0) 865( 27) 835( 18) 1517( 0) 1464( 0) 302( 2) 309( 3) 888( 39) 848( 36) 1518( 0) 1466( 0) 302( 2) 309( 3) 898( 0) 862( 0) 3151( 12) 3075( 17) 420( 2) 403( 2) 960( 0) 924( 0) 3151( 12) 3075( 17) 420( 2) 403( 2) 962( 0) 926( 0) 3152( 0) 3076( 0) 450( 0) 435( 0) 982( 0) 954( 0) 3152( 0) 3076( 0) 450( 0) 435( 0) 984( 15) 961( 13) 3157( 4) 3080( 5) 460( 2) 448( 0) 1039( 4) 1004( 3) 3157( 0) 3080( 0) 675( 0) 652( 0) 1039( 4) 1004( 3) 3250( 0) 3175( 0) 700( 0) 679( 0) 1045( 0) 1011( 0) 3250( 0) 3175( 0) 747( 0) 720( 0) 1045( 0) 1011( 0) 3254( 16) 3177( 18) 747( 0) 720( 0) 1367( 0) 1325( 0) 3254( 16) 3177( 17) 769( 8) 740( 7) 1367( 0) 1325( 0) 3254( 0) 3177( 0) 769( 8) 740( 7) 1377( 0) 1336( 0) 3254( 0) 3177( 0)
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Table S32. Harmonic vibrational frequencies (in cm-1) and infrared intensities (in parentheses, in km/mol) for the structure Ni-1T of [(CH2)3C]2Ni.
B3LYP BP86 B3LYP BP86 B3LYP BP86 63( 0) 78( 0) 711( 32) 689( 0) 1370( 0) 1324( 0) 93( 0) 80( 0) 723( 1) 702( 68) 1484( 9) 1438( 20) 126( 6) 112( 5) 727( 62) 703( 0) 1486( 4) 1439( 0) 137( 5) 133( 5) 752( 4) 731( 6) 1495( 0) 1444( 1) 191( 1) 186( 2) 824( 0) 806( 0) 1495( 25) 1446( 10) 326( 0) 322( 0) 866( 12) 832( 13) 1500( 2) 1447( 2) 352( 12) 363( 5) 879( 0) 853( 3) 1502( 1) 1450( 12) 363( 0) 363( 0) 883( 17) 853( 12) 3117( 7) 3044( 10) 398( 0) 389( 8) 919( 3) 897( 3) 3117( 0) 3044( 0) 403( 0) 394( 1) 935( 2) 907( 2) 3123( 2) 3049( 3) 409( 9) 397( 0) 946( 0) 909( 0) 3124( 13) 3051( 13) 426( 2) 429( 0) 947( 0) 910( 0) 3161( 3) 3088( 3) 438( 0) 430( 1) 1013( 0) 981( 0) 3162( 5) 3089( 6) 444( 0) 443( 0) 1015( 2) 982( 1) 3219( 0) 3146( 0) 449( 0) 463( 0) 1028( 1) 995( 4) 3219( 18) 3146( 19) 601( 15) 598( 24) 1029( 8) 997( 0) 3221( 1) 3147( 1) 611( 0) 606( 0) 1343( 4) 1318( 0) 3223( 8) 3149( 9) 631( 24) 622( 16) 1352( 8) 1323( 2) 3271( 0) 3197( 0) 704( 0) 688( 17) 1365( 1) 1324( 0) 3271( 12) 3198( 13)
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Complete Gaussian 09 reference (Reference 30)
Gaussian 09, Revision A.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009.
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