The effect of boron substitution on cyclacenes


Turker L., Azizoglu A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.535, ss.151-157, 2001 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 535
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(00)00589-3
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayısı: ss.151-157

Özet

AM1-type semiempirical molecular orbital treatment was performed on the Huckel-type cyclacenes having certain number of boron atoms at the peri-positions 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 unsubstituted cyclacene counterparts. The AM1 results revealed that certain properties 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 circuits. (C) 2001 Elsevier Science B.V. All rights reserved.