Effect of medium polarity on the second-order polarizability of an octupolar chromophore: An ab initio reaction field study of triaminotrinitrobenzene

Christophe Dehu, Victor Geskin, André Persoons, Jean Luc Brédas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The Self-Consistent Reaction Field theory (extended to include an ellipsoidal cavity for the solute and a multipolar expansion of the field) is used to investigate the influence of medium polarity on the second-order nonlinear optical response of the prototypical octupolar compound 1,3,5-triamino-2,4,6-trinitrobenzene, TATB. Despite the absence of any dipole moment in TATB, the effect of medium polarity is found to be significant; for instance, the βzzz tensor component of TATB is calculated to be twice as large in dichloromethane (electric permittivity ε = 9.1) as in the gas phase (ε = 1). This enhancement factor is similar to, though somewhat smaller than the one calculated for the dipolar counterpart of TATB, i.e. p-nitroaniline.

Original languageEnglish (US)
Pages (from-to)1267-1269
Number of pages3
JournalEuropean Journal of Organic Chemistry
Issue number7
DOIs
StatePublished - Jul 1998

Keywords

  • Nonlinear optics (NLO)
  • Octupolar NLO chromophore
  • Second-order polarizability
  • Self-consistent reaction field (SCRF)
  • Triaminotrinitrobenzene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry

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