Semiempirical prediction of the hyperpolarizabilities for cyanovinyl-substituted donor-acceptor molecules

Cun Yuan Zhao, Yong Zhang, Wei Hai Fang, Xiao Zeng You

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1 Scopus citations

Abstract

We present here a systematically theoretical study on the nonlinearities and their structure-property relationship of cyanovinyl-substituted donor-acceptor molecules by virtue of semiempirical PM3/AM1-FF approach. Good consistency between measured and calculated hyperpolarizabilities is obtained. Results show that conformation has a significant effect on hyperpolarizabilities. The torsion angle change between two conjugated parts of the molecular systems can substantially alter the nonlinearities. The total amount of charge transfer difference from donor to acceptor has been introduced to understand the microscopic nature of the nonlinear optical properties for the title molecules. General guidelines may be sought out in the search of molecules with large values of β. Some molecules with large molecular hyperpolarizabilities can be predicted by the optimization for the longer π-electron systems with both acceptor and donor groups.

Original languageEnglish
Pages (from-to)X2-398
JournalChinese Journal of Chemistry
Volume14
Issue number5
StatePublished - 1996

Keywords

  • Cyanovinyl-substituted molecules
  • Hyperpolarizabilities
  • Nonlinear optics
  • Pm3 method

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