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Conformation of p ‐dimethylaminobenzylidene‐ p ‐nitroaniline, p ‐nitrobenzylidene‐ p ‐dimethylaminoaniline, their stilbene and azobenzene derivatives
Author(s) -
Patnaik Lalit N.,
Das Sarojini
Publication year - 1985
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.560270204
Subject(s) - azobenzene , aniline , chemistry , molecule , crystallography , planar , absorption spectroscopy , stereochemistry , physics , organic chemistry , optics , computer graphics (images) , computer science
PCILO computations have been carried out on the conformation of p ‐dimethylaminobenzylidene‐ p ‐nitroaniline [I(m)], p ‐nitrobenzylidene‐ p ‐dimethylaminoaniline [I(n)] and the corresponding stilbene [II(a)] and azobenzene [II(b)] derivatives. The aniline rings in Im and In are found to be twisted out of the plane containing the central atoms by 60° and 30°, respectively. The two phenyl rings in case of II(a) are twisted out of plane in opposite directions by 30° each. II(b) was found to be planar. The results have been compared with the earlier experimental findings and used as a possible explanation for the visible absorption spectra of the four molecules.