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• W1996989666 abstract "Abstract The conformational structures of cis - and trans -azobenzene and benzylideneaniline have been investigated by means of ab initio SCF calculations. Contrary to semiempirical results, the equilibrium molecular geometries are correctly accounted for in the non-empirical SCF-formalism. Trans -azobenzene is found to be planar, or at least peri-planar, while the phenyl rings of the cis -isomer are twisted by 56° out-of-plane. Both isomers of benzylideneaniline are non-planar, with rotational angles θ 1 (C-N) = 48°, θ 2 (C-C) = 0° and θ 1 = θ 2 = 75° for the trans and cis form, respectively. Trans -azobenzene is calculated to be more stable by 10.4 kcal mol −1 than the cis isomer, which is in good accord with the experimental value of 10 kcal mol −1 . The energy of isomerization of benzylideneaniline amounts to 13.0 kcal mol −1 ." @default.
• W1996989666 created "2016-06-24" @default.
• W1996989666 creator A5069389476 @default.
• W1996989666 date "1980-10-01" @default.
• W1996989666 modified "2023-09-27" @default.
• W1996989666 title "Non-empirical calculations on the conformational structure of azobenzene and benzylideneaniline" @default.
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• W1996989666 doi "https://doi.org/10.1016/0022-2860(80)80353-x" @default.
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