The effect of boron substitution on cyclacenes

AM1-type semiempirical molecular orbital treatment was performed on the Huc kel-type cyclacenes having certain number of boron atoms at the peri-positi ons and at the fusion sites of the arenoid rings. The effect of boron atoms is generally destabilizing in all the cases as compared to their unsubstit uted cyclacene counterparts. The AM1 results revealed that certain properti es of the boron-substituted cyclacenes are affected not only by the number of arenoid rings they have but also by the nature of their peripheral circu its. (C) 2001 Elsevier Science B.V. All rights reserved.