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A theoretical analysis of photoaddition reactions of hydroxylazoaromatic compounds and the related thione analogs with olefins
Author(s) -
Feng Jikang,
Zheng Xuehe,
Zerner Michael C.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320730
Subject(s) - singlet state , triplet state , chemistry , photochemistry , computational chemistry , spin (aerodynamics) , molecular orbital , molecule , excited state , organic chemistry , atomic physics , physics , thermodynamics
We examine the photoaddition of hydroxylazoaromatic compounds and related thione analogs with olefins. By examining the properties of the lowest lying singlet and triplet states, we conclude that the product distribution is best described by the unpaired spin density of the triplet state. This suggests that absorption of light by the aromatic is followed by conversion into the triplet, and this triplet is the active precursor. Since unrestricted molecular orbital calculations are easily performed on the lowest triplet of these aromatics, prediction of possible products is straightforward.