Quantum-chemical investigation of the mechanism of trans-cis photoisomerization of 4-[2-(2-chlorophenyl)vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile

被引：0
|
作者：
D. Jansone
M. Fleisher
J. Popelis
G. Andreeva
L. Baumane
E. Abele
机构：
[1] Latvian Institute of Organic Synthesis,
来源：
Chemistry of Heterocyclic Compounds | 2012年 / 47卷
关键词：
4-[2-(2-chlorophenyl)vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile; photoisomerization; semiempirical method AM1; INDO/S; MOPAC2009;
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摘要：
A quantum-chemical investigation has been carried out by the semiempirical AM1 method of the trans-cis photoisomerization mechanism of 4-[2-(2-chlorophenyl)vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetra- hydropyridine-3-carbonitrile. It was shown that the isomerization process proceeds in the excited singlet state S1 by rotation of the 2-chlorophenyl substituent around the C(2)–C(3) bond. Electronic absorption spectra of the isomers were calculated by the INDO/S method Transitions caused by exitation of an electron from HOMO to LUMO were characterized by the greatest intensity.
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页码：1533 / 1538
页数：5
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