Solvent effect on static vibrational and electronic contribution of first-order hyperpolarizability of π-conjugated push–pull molecules: quantum-chemical calculations Original Research Article

Results of ab initio quantum-chemical calculations of the first-order static electronic (βe) and vibrational (βv) hyperpolarizabilities for the prototype push–pull conjugated molecules 4-nitro-aniline, 4-nitro-4′-aminostilbene, 4-amino-4′-nitrobiphenyl, and 4-amino-4′-nitrodiphenylacetylene 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 βe and βv tensors. The solvent effect has been included via the continuum self-consistent reaction field model. The calculations demonstrate the existence of larger solvent effect on the βv compared with βe for molecules investigated in this paper.