Structural and electronic properties of halogenated coronene

Erkoc S., Erkoc F., Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.538, ss.91-97, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 538
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(00)00651-5
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.91-97
  • Anahtar Kelimeler: halogenated coronene, AM1-RHF method, POLYCYCLIC AROMATIC-HYDROCARBONS, PERYLENE, CATIONS, SPECTROSCOPY, CONDUCTOR, MOLECULES, SPECTRA, GROWTH, ANIONS
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.