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
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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.
Keywords4-[2-(2-chlorophenyl)vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile trans-cis photoisomerization semiempirical method AM1 INDO/S MOPAC2009
The work was carried out with the financial support of the European Social Fund (project No. 2009/0203/IDP/22.214.171.124.0/09/APIA/VIAA/023).
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