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

2004-04-09
Türker, Burhan Lemi
Gumus, S
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.