Density functional studies of the ground- and excited-state potential-energy curves of stilbene cis-trans isomerization

被引：0

作者：

Han, WG ^{[1
]}

Lovell, T ^{[1
]}

Liu, TQ ^{[1
]}

Noodleman, L ^{[1
]}

机构：

[1] Scripps Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA

来源：

CHEMPHYSCHEM | 2002年 / 3卷 / 02期

关键词：

density functional calculations; excited state; isomerization; ground state; stilbene;

D O I：

10.1002/1439-7641(20020215)3:2<167::AID-CPHC167>3.0.CO;2-G

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Although it appears to be a simple reaction, cisreversible arrowtrans isomerization of compounds such as stilbene (see graphic) is still not fully understood. This Article sheds some light on the problem by reporting calculations of singlet and triplet ground-and excited-state potential-energy curves which support the proposed triplet mechanism for the sensitized photoisomerization and the nonadiabatic singlet mechanism.

引用

页码：167 / +

页数：13

共 50 条

[41] HIGHLY SELECTIVE CIS-TRANS PHOTOISOMERIZATION OF 1-PYRENYLETHYLENES - RELATIONS BETWEEN THE MODES OF ISOMERIZATION AND POTENTIAL-ENERGY SURFACES
OKAMOTO, H
ARAI, T
SAKURAGI, H
TOKUMARU, K
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1990, 63 (10) : 2881 - 2890
[42] STUDIES OF CIS-TRANS ISOMERIZATION OF STILBENE ANION RADICALS BY MEANS OF A FLOW-ELECTROLYSIS ESR METHOD
NOZAKI, K
NAITO, A
HO, TI
HATANO, H
OKAZAKI, S
CHEMISTRY LETTERS, 1989, (03) : 511 - 514
[43] Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory
Haruyama, Jun
Suzuki, Takahiro
Hu, Chunping
Watanabe, Kazuyuki
PHYSICAL REVIEW A, 2012, 85 (01):
[44] Testing an excited-state energy density functional and the associated potential with the ionization potential theorem
Hemanadhan, M.
Shamim, Md
Harbola, Manoj K.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2014, 47 (11)
[45] Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol
Niehaus, Thomas A.
JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (03):
[46] DETERMINATION OF POTENTIAL-ENERGY CURVES FOR GROUND AND METASTABLE EXCITED-STATE TRANSITION-METAL IONS INTERACTING WITH HELIUM AND NEON USING ELECTRONIC STATE CHROMATOGRAPHY
VON HELDEN, G
KEMPER, PR
HSU, MT
BOWERS, MT
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09): : 6591 - 6605
[47] MECHANISM OF DIRECT TRANS-] CIS PHOTOISOMERIZATION OF STILBENE .1. POTENTIAL-ENERGY SURFACES OF LOWEST EXCITED-STATES
MOMICCHIOLI, F
BRUNI, MC
BARALDI, I
CORRADIN.GR
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1974, 70 (07): : 1325 - 1333
[48] Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface
Taketsugu, T
Watanabe, N
Hirao, K
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (08): : 3410 - 3419
[49] Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory
Mei, Yuncai
Yang, Weitao
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 10 (10): : 2538 - 2545
[50] KINETIC-STUDIES OF CIS-TRANS ISOMERIZATION OF STILBENE ANION RADICALS WITH A QUANTITATIVE-ELECTROLYSIS ESR METHOD
NOZAKI, K
NAITO, A
HO, TI
HATANO, H
OKAZAKI, S
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (26): : 8304 - 8309

← 1 2 3 4 5 →