ABSTRACT:In this paper the effect of solvents of different polarity (chloroform and acetone) on the geometry and static electric properties (dipole moment, polarizability, and first hyperpolarizability) of four nonlinear optical (NLO) chromophores is studied within the framework of the Polarizable Continuum Model (PCM) at the Self-consistent Field (SCF) level. The standard 6-31G** basis set is used for the chromophore geometry optimization both in the gas phase and in the solvents, and a moderate-size aug-cc-pVDZ* basis set is used for the calculation of electric properties of the chromophores under study. The effect of the solvent on the geometrical parameters of the chromophores is shown to be insignificant. However, to avoid inaccuracies in estimation of first hyperpolarizability, the use of chromophore geometries, optimized in a solvent, is recommended for chromophores with a rather long conjugation bridge between electron-donating and electron-withdrawing groups. The solvent effect on the calculated values of first hyperpolarizability results in its strong enhancement by a factor of 2.9 -2.3 in the case of chloroform and by a factor of 3.9 -2.8 in the case of acetone, the effect being somewhat attenuated with the lengthening of the conjugation bridge in the series of chromophores.

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