Structural and electronic properties of halogenated coronene


Erkoc S., Erkoc F., Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.538, pp.91-97, 2001 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 538
  • Publication Date: 2001
  • Doi Number: 10.1016/s0166-1280(00)00651-5
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.91-97
  • Keywords: halogenated coronene, AM1-RHF method, POLYCYCLIC AROMATIC-HYDROCARBONS, PERYLENE, CATIONS, SPECTROSCOPY, CONDUCTOR, MOLECULES, SPECTRA, GROWTH, ANIONS

Abstract

The structural and electronic properties of halogenated coronenes, (C24X12; X = F, Br, I), have been investigated theoretically by performing semiempirical molecular orbital theory at the level of AM1-RHF calculations. The optimized geometries and the electronic structures of the molecules considered have been obtained. (C) 2001 Elsevier Science B.V. All rights reserved.