PHOTOCOLOURATION OF 2,4,4,6-TETRAARYL-4H-THIOPYRANS - A SEMIEMPIRICALQUANTUM-CHEMICAL STUDY

Authors
BOHM S SEBEK P NESPUREK S KUTHAN J
Citation
S. Bohm et al., PHOTOCOLOURATION OF 2,4,4,6-TETRAARYL-4H-THIOPYRANS - A SEMIEMPIRICALQUANTUM-CHEMICAL STUDY, Collection of Czechoslovak Chemical Communications, 59(5), 1994, pp. 1115-1125
Citations number
21
Categorie Soggetti
Chemistry
Journal title
Collection of Czechoslovak Chemical Communications → ACNP
ISSN journal
00100765
Volume
59
Issue
5
Year of publication
1994
Pages
1115 - 1125
Database
ISI
SICI code
0010-0765(1994)59:5<1115:PO2-AS>2.0.ZU;2-M
Abstract
Molecular geometries of 4H-thiopyrans Ia, Ib and their possible photoi somers IVa - VIIa and IVb - VIIb were optimized by the AM1 and PM3 met hod and used for the calculation of electronic absorption spectra by t he CNDO/S-CI procedure. Comparison of the theoretical data with experi mental UV-VIS absorption spectra made it possible to postulate two pro bable mechanisms of the photocolouration of Ia, Ib caused by sunlight or UV-illumination.