Influence of counter anion on geometries, electronic structures and nonlinear optical properties of dimethylaminostilbazolium cation: An investigation by semiempirical calculation

X. M. Duan, H. Konami, S. Okada, H. Oikawa, H. Matsuda, H. Nakanishi

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

We investigated the influence of counter anion on the geometry, electronic structure, and nonlinear optical (NLO) properties of (dimethylamino)stilbazolium cation (DAS+) by semiempirical quantum chemical calculation. Two different positions were considered for DAS+ and the counter anion in our calculations. In the first case, the counter anion is placed at the side of the dimethylamino group of the phenyl ring of DAS+ (type A). In the other case, the counter anion is placed at the side of pyridinium ring of DAS+ (type B). In both the cases, for bond distances (r(a) and r(b)) 1.5-50 Å were considered. The geometry and electronic structure of DAS+ have found to be changed due to the interaction between the counter anion and DAS+, and these changes depend on r(a) and r(b). The NLO properties of DAS+ are influenced by the counter anion in a subtle way in the case of type A. The signs of first and second hyperpolarizabilities (β and γ) of DAS+ are changed when the counter anion approaches DAS+, and the maximum absolute values of β and γ are larger than those of DAS+ without the counter anion. These results provide a guideline for molecular design of stilbazolium-based zwitterions with large NLO properties. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)65-77
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume531
Issue number1-3
DOIs
Publication statusPublished - 2000 Oct 23

Keywords

  • Counter anion
  • Dimethylaminostilbazolium cation
  • Semiempirical calculations

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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