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+ c1 1+ c2 2
c1 1 c2 2
s p p
Schrödinger
E H
∫ 12d ∫ 2
2d ∫ m2d 1
m2
m
-
∫ 1H 1d ∫ 2H 2d ∫ mH md
2p
∫ m nd Smn
Smn m n
2p 0.3
∫ 1H 2d ∫ 2H 1d ∫ mH nd Hmn =
Hmn
m n Smn
H
c1(H11 ES11) c2(H12 ES12) = 0
c1(H21 ES21) c2(H22 ES22) = 0
H11 ES11 H12 ES12
H21 ES21 H22 ES22
= 0
(S, 0.3)
S = 0
: 2p
,
S:
A:
Pauli Hund
2
0
sp2 2p
( ) ( )
Hückel
E E
Smn = 0
Hmn =
Hmn = (C
mC
n)
0((Cm
Cn
S, A, S, A···
0, 1, 2, ···
n sp2
n p n+1
n = 3 = 180÷4 = 45°
HOMO-LUMO
10.12 The Diels-Alder Reaction Synthetic method for ... · HOMO of 1,3-butadiene HOMO of 1,3-butadiene and LUMO of ethylene are in phase with one another allows σ bond formation
The Diels-Alder Reactionsnyder-group.uchicago.edu/downloads/Lectures2020/Diels... · 2020. 10. 7. · Diels-Alder reaction (HOMOdiene-LUMOdienophile) E ΔE1 DG EWG LUMO HOMO Lewis
CHEM 344 Molecular Modeling · 1,3-butadiene – Electronic Structure 21 Recall the p systems of conjugated dienes like 1,3-butadiene. gy p 4 * LUMO+1 p 3 * LUMO p 2 HOMO p 1 HOMO-1
Vibronic bands in the HOMO-LUMO excitation of linear polyyne molecules
A computational study of thermophysical, HOMO, LUMO
HOMO - personal.utdallas.edubiewerm/7H-SN2.pdf · orbital and energy match, therefore very low HOMO and high LUMO energy! σ C-Cl! σ* C-Cl! C (sp3)! In a C-Cl bond, an sp3 orbital
DESIGN OF SINGLE MOLECULE AROMATIC MOLECULAR …chalcogen.ro/447_KoyadeenTR.pdf · electrode material, molecular length, connectivity site, density of states, HOMO-LUMO gap, ionization
Albright, Orbital interactions in Chemistrydepa.fquim.unam.mx/amyd/archivero/PRESENTACION4_29222.pdf · • SEGUNDO ORDEN (Relativo al delta de energía HOMO-LUMO) Ej. H2O 8 electrones
Donor-Acceptor Conjugated Polymers for Application … · Donor-Acceptor Conjugated Polymers for Application in Organic Electronic Devices ... The knowledge of HOMO and LUMO levels
SYNTHESIS, X-RAY STRUCTURAL AND VIBRATIONAL ANALYSIS USING ...shodhganga.inflibnet.ac.in/bitstream/10603/40494/8/08_chapter3.pdf · delocalization or hyper conjugation. HOMO and LUMO
Molecular Structure, Mulliken charges, HOMO-LUMO ... · World Journal of Modelling and Simulation Vol. 14 (2018) No. 1, pp. 3-11 Molecular Structure, Mulliken charges, HOMO-LUMO,
Conjugated Systems Double bonds in conjugation behave ...biewerm/15.pdf · The amount of energy required is thus the energy gap between the HOMO and LUMO! As the HOMO-LUMO gap changes,
HOMO LUMO E IJSER...HOMO, E LUMO, dipole moment and energy gap of the investigated inhibitor from Gaussian 09 using DFT/B3LYP given in Table 2. Table 1 Parameters obtained experimentally
Journal of Molecular Structure - Kocaeli Üniversitesiakademikpersonel.kocaeli.edu.tr/asli.esme/sci/asli.esme08.10.2013... · Iand A are related to I ¼ E HOMO A ¼ E LUMO ð1
Finding the HOMO and LUMO - chemistry.msu.edu · • Allow the division of organic compounds into classes • Exhibit characteristic chemical reactions • Basis for naming organic
Frontier Molecular Orbitals – HOMO and LUMO It makes … · Frontier Molecular Orbitals – HOMO and LUMO ... • The LUMO is the lowest lying orbital that is empty, so energetically
The Spectroscopic, HOMO-LUMO, NLO Analyses and
Reactions in Organic Compounds HOMO LUMO reaction Energy
Research Article Molecular Structure, NMR, HOMO, LUMO, and Vibrational … · 2019. 7. 31. · Molecular Structure, NMR, HOMO, LUMO, ... ects of carbonyl and methyl substitutions
HOMO LUMO Analysis of Dasatinib · LUMO analysis for Dasatinib was conducted byB3LYP/6-31G (d, p) level of theory. The gaps between Homo & Lumo of Dasatinib is 4.33259894eV.Similarly
XRD/HSA-interactions, Hirshfeld analysis, HOMO/LUMO and
Vibrational spectroscopic studies, HOMO - LUMO and First ... fileKeywords - DMPMDN ,FT – IR, FT – Raman, HOMO – LUMO, First order hyper polarizability I INTRODUCTION Heterocyclic
Spectroscopy ---STM - Washington State Universitywsu.edu/~scudiero/documents/Spectroscopy---STM.pdf · Spectroscopy ---STM • Probe HOMO and LUMO at the sub-molecular and atomic
Designing benzosiloles for better optoelectronic ... · Thpn- DBS4 Thpn- DBS5 HOMO LUMO Ph- BS1 Ph- BS2 Ph- BS3 Ph- BS5 Ph- BS4 HOMO LUMO Styryl - DBS1 Styryl - DBS2 Styryl - DBS3
Significance of HOMO and LUMO Studies on dye doped Glycene Lithium Sulphate (GLS) Crystals for Non-linear Optical Applications
Research Article Molecular Structure, NMR, HOMO, LUMO ...downloads.hindawi.com/journals/jspec/2013/171735.pdfe vibrational spectra were interpreted, with the aid of normal coordinate
Literatur · 1 π- Elektron senkrecht dazu (ungepaart) pro Kohlenstoff-Atom in der Kette Wechselwirkung der π −Εlektronen untereinander (bindend, antibindend, „HOMO-LUMO“
http:dx.doi.org10.59350103-5053.20130167 0103 - 5053 $6.00 ... · (ECP) on the copper atom. Electronic molecular descriptors obtained after optimization were: HOMO and LUMO energies,
Synthesis, spectral, molecular structure, HOMO-LUMO and ... … · experimental values. In addition, HOMO-LUMO, MEP and atomic charges of carbon, nitrogen and oxygen were calculated
有限長ジグザグナノチューブのNBMOの組み立てと …molsci.center.ims.ac.jp/area/2013/block/3P101-3P120.pdfでHOMO-LUMOギャップが振動することが知られている。このHOMO-LUMOギャップの振動は