Solvent effect on static vibrational and electronic contribution of first-order hyperpolarizability of pi-conjugated push-pull molecules: quantum-chemical calculations

Results of ab initio quantum-chemical calculations of the first-order stati c electronic (beta (e)) and vibrational (beta (v)) hyperpolarizabilities fo r the prototype push-pull conjugated molecules 4-nitro-aniline, 4-nitro-4'- aminostilbene, 4-amino-4'-nitrobiphenyl, and 4-amino-4'-nitrodiphenylacetyl ene in the gas phase and in chloroform and aqueous solvents are presented. The coupled perturbed Hartree-Fock method and the sum-over-modes formalism was used to calculate individual components of beta (c) and beta (v) tensor s. The solvent effect has been included via the continuum self-consistent r eaction field model. The calculations demonstrate the existence of larger s olvent effect on the beta (v) compared with beta (e) for molecules investig ated in this paper. (C) 2000 Elsevier Science B.V. All rights reserved.