JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.538, pp.91-97, 2001 (Peer-Reviewed Journal)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded, Scopus
halogenated coronene, AM1-RHF method, POLYCYCLIC AROMATIC-HYDROCARBONS, PERYLENE, CATIONS, SPECTROSCOPY, CONDUCTOR, MOLECULES, SPECTRA, GROWTH, ANIONS
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.