Polyhedral-based nonlinear optical materials. Part 1. Theoretical investigation of some new high nonlinear optical response compounds involving carboranes and charged aromatic donors and acceptors

Damian G. Allis, James T. Spencer

Research output: Contribution to journalArticle

59 Scopus citations

Abstract

A calculational investigation using semiempirical methods of the molecular and electronic structures, along with the nonlinear optical responses, of a series of compounds in which icosahedral carborane polyhedra bridge charged aromatic donor and acceptor moieties, specifically tropyl (C7H7+) and cyclopentadienyl (C5H5-) groups, found that these molecules show exceptionally large calculated second-order responses. These compounds were found to give calculated first hyperpolarizabilities (β) ranging from 8.6 to 1226.0×10-30 cm5 esu-1 at 0.5 eV excitation energy. These nonlinear optical responses are understood within the framework of the two-state model using molecular orbital and electronic structure considerations.

Original languageEnglish (US)
Pages (from-to)309-313
Number of pages5
JournalJournal of Organometallic Chemistry
Volume614-615
DOIs
StatePublished - Dec 8 2000

Keywords

  • Boron clusters
  • Carboranes
  • Cyclopentadienyl compounds
  • MNDO calculations
  • Nonlinear optics
  • Tropilium compounds

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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