AB initio study of the structural, electronic, and nonlinear optical properties of pyrrole derivatives

F. Meyers*, C. Adant, J. M. Toussaint, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We present ab initio Hartree-Fock 3-21G calculations on the geometric structure, electronic properties, and first-order (α) and second-order (β) polarizabilities of novel donor-acceptor charge-transfer molecules where the conjugated path contains a pyrrole ring with the nitrogen either in the oxidized imine state or in the reduced amine state; the donor is the amino group, and the acceptor is the nitro group. The results of our calculations are compared with those involving more conventional conjugated paths such as polyene linkages or phenyl of the pyrrole-containing conjugated segments.

Original languageEnglish (US)
Pages (from-to)3559-3562
Number of pages4
JournalSynthetic Metals
Volume43
Issue number1-2
DOIs
StatePublished - Jun 7 1991

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

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