Vibrational spectra of cyclacenes-PM3 treatment
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.664, pp.47-54, 2003 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 664
- Publication Date: 2003
- Doi Number: 10.1016/s0166-1280(03)00569-4
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.47-54
- Middle East Technical University Affiliated: No
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.