Semi-empirical quantum chemical study of the mechanism of [2H]-chromene photoconversion

Authors
Chuev, II Aldoshin, SM Samat, A Maurel, F Aubard, J
Citation
Ii. Chuev et al., Semi-empirical quantum chemical study of the mechanism of [2H]-chromene photoconversion, J MOL ST-TH, 548, 2001, pp. 123-132
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
548
Year of publication
2001
Pages
123 - 132
Database
ISI
SICI code
0166-1280(20010730)548:<123:SQCSOT>2.0.ZU;2-J
Abstract
Semi-empirical quantum chemical investigations of three [2H]-chromene compo unds with similar molecular structures but with different numbers of photoi somers were carried out. The reaction coordinates of pyran-ring cycle openi ng in the ground and the first excited singlet states were calculated. The mechanism of formation of different photoproduct isomers is suggested and t he influence of [2H] chromene structure on the distribution of these isomer s was studied. (C) 2001 Elsevier Science B.V. All rights reserved.