Vibrational spectra of cyclacenes-PM3 treatment
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.664, ss.47-54, 2003 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 664
- Basım Tarihi: 2003
- Doi Numarası: 10.1016/s0166-1280(03)00569-4
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.47-54
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
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.