Theoretical study of solvent effect on the structure, first electronic excited state, and nonlinear optical properties of substituted stilbazolium cations

Talgat M. Inerbaev, Feng Long Gu, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)780-787
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number4
DOIs
Publication statusPublished - 2011 Mar 15

Keywords

  • nonlinear optics
  • quantum chemistry
  • stilbazolium dye

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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