Vibrational spectra of cyclacenes-PM3 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.664, pp.47-54, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 664
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00569-4
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.47-54

Abstract

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.