A theoretical study on the mechanism of iodine-photocatalyzed cis-trans isomerization of stilbene

Authors
Zyubina, TS Razumov, VF
Citation
Ts. Zyubina et Vf. Razumov, A theoretical study on the mechanism of iodine-photocatalyzed cis-trans isomerization of stilbene, HIGH ENERG, 35(2), 2001, pp. 100-106
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
HIGH ENERGY CHEMISTRY
ISSN journal
00181439 → ACNP
Volume
35
Issue
2
Year of publication
2001
Pages
100 - 106
Database
ISI
SICI code
0018-1439(200103/04)35:2<100:ATSOTM>2.0.ZU;2-G
Abstract
Based on nonempirical quantum-chemical calculations, the mechanism of iodin e-photocatalyzed cis-trans isomerization of stilbene was detailed. The form ation of the complex of atomic iodine with a stilbene molecule was found to be an essential intermediate step that had been ignored in the earlier con siderations. According to the calculation results, the rate-limiting step o f the process is the transition from the complex to the 1,2-diphenyl-2 iodo ethyl radical.