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
收藏
页码：167 / +
页数：13
相关论文
共 50 条
12345