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Calculation of the frequency-dependent hyperpolarizability of donor-acceptor azabutadienes

✍ Scribed by John O. Morley

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
536 KB
Volume
59
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 hyperpolarizablity 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.

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