Borazine embedded cyclacenes-MINDO3 treatment


Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.578, ss.65-69, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 578
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(01)00698-4
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.65-69

Özet

The Huckel type cyclacenes having embedded borazine moiety are considered for the semiempirical molecular orbital treatment at the level of MINDO3 type calculations. The structures considered possess three to 10 arenoid rings. It has been found that they should be thermally stable but the endogenicity increases as the size increases. No cryptoannulenic effect is exhibited by these structures on the energies considered, however, on the dipole moments the effect is influential. (C) 2002 Elsevier Science B.V. All rights reserved.