Vibrational spectra of cyclacenes-PM3 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.664, ss.47-54, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 664
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00569-4
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.47-54

Özet

Cyclacenes having R = 3-7 benzenoid rings are considered for PM3 (RHF) type semiempirical quantum-chemical calculations. Energetics and calculated vibrational spectra are analyzed. (C) 2003 Elsevier B.V. All rights reserved.