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

摘要

Semi-empirical molecular orbital treatment at the level of AM1 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.