Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study

Türker, Lemi; Gumus, Selçuk

doi:10.1016/j.theochem.2003.11.040

Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study

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Türker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.674, pp.185-189, 2004 (SCI-Expanded)

Publication Type: Article / Article
Volume: 674
Publication Date: 2004
Doi Number: 10.1016/j.theochem.2003.11.040
Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.185-189
Van Yüzüncü Yıl University Affiliated: No

Abstract

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.