Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.674, ss.185-189, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 674
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2003.11.040
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.185-189
- Van Yüzüncü Yıl Üniversitesi Adresli: Hayır
Özet
Semi-empirical molecular orbital treatment at the level of AMI unrestricted Hartree-Fock type calculations was performed on the Huckel type boron and nitrogen substituted cyclacenes. Substitution is done either in a peri position or a fusion points. Boron substitution is found to be destabilizing. whereas nitrogen substitution has stabilizing effect on parent cyclacenes. (C) 2003 Elsevier B.V. All rights reserved.