Theoretical Investigation of the Electronic and Geometric Structures and Nonlinear Optical Properties of 2H-Pyrrole Derivatives

F. Meyers, C. Adant, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

We present Hartree-Fock ab initio extended basis Set. calculations on the geometric and electronic structures and static first-order (α) and second-order (β) polarizabilities of a series of 2-methylene-2H molecules, substituted by amino and nitro groups. We observe a dramatic evolution of the 2H-pyrrole ring geometry as a function of the nature and location of the substituent. This geometry evolution affects the first-order polarizabilities only to a very slight extent but exerts a marked influence on the second-order polarizability values, β significantly decreasing with increasing aromatic character. the 2-(nitromethylene)-5-amino-2H-pyrrole derivative is calculated to possess a βvec value as large as that of p-nitroaniline.

Original languageEnglish (US)
Pages (from-to)3715-3719
Number of pages5
JournalJournal of the American Chemical Society
Volume113
Issue number10
DOIs
StatePublished - May 1 1991

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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