Structural and electronic properties of halogenated coronene

Authors
Erkoc, S Erkoc, F Turker, L
Citation
S. Erkoc et al., Structural and electronic properties of halogenated coronene, J MOL ST-TH, 538, 2001, pp. 91-97
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
538
Year of publication
2001
Pages
91 - 97
Database
ISI
SICI code
0166-1280(20010330)538:<91:SAEPOH>2.0.ZU;2-U
Abstract
The structural and electronic properties of halogenated coronenes, (C24X12; X = F, Br, I), have been investigated theoretically by performing semiempi rical molecular orbital theory at the level of AM1-RHF calculations. The op timized geometries and the electronic structures of the molecules considere d have been obtained. (C) 2001 Elsevier Science B.V. All rights reserved.