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Calculation of the frequency‐dependent hyperpolarizability of donor‐acceptor azabutadienes
Author(s) -
Morley John O.
Publication year - 1996
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/(sici)1097-461x(1996)59:5<401::aid-qua4>3.0.co;2-1
Subject(s) - hyperpolarizability , chemistry , acceptor , ab initio , dipole , computational chemistry , excitation , charge (physics) , ab initio quantum chemistry methods , molecule , organic chemistry , polarizability , physics , quantum mechanics
Calculations are reported on the dipole moments, transition energies, and hyperpolarizabilities of 1‐amino‐4‐nitrobutadiene and its four aza‐analogs using a semiempirical sum‐over‐states method. The results obtained suggest that the presence of nitrogen in the unsaturated chain can have a substantial beneficial effect on the molecular hyperpolarizability provided that it is placed in a position which assists charge transfer from the donor to acceptor group on excitation. The values calculated for the 3‐azabutadiene are greater than those found for either the simple butadiene or for donor—acceptor aromatics or five‐membered heterocycles. The results do not agree with those reported recently using an ab initio approach. © 1996 John Wiley & Sons, Inc.