Abstract

Molecular structure, first excited state properties and charge distribution of a series of substituted stilbazolium cations in different media are theoretically investigated. First static hyperpolarizability (β0) of considered compounds is studied by both finite-field and two-state model methods. In contrast to the recent theoretical studies, in present contribution the mutually consistent description of solvent polarity dependence of β0 calculated by both employed approaches is achieved. It is shown that the ground-to-excited state intramolecular charge-transfer is significantly affected by the solvent that provides the hyperpolarizability variation. Taking into account both solvent polarity and substituent effect the peculiarities of β0 behavior of stilbazolium derivatives are re-examined. The effect of molecular geometry on the calculated electronic excitation properties is investigated. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011