Fluorinated cyclacenes - AM1 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.587, ss.57-61, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 587
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00094-5
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.57-61

Özet

The peripherally fluorinated Huckel type cyclacenes having 3-7 benzenoid rings (R) were considered for AM1 (restricted Hartree-Fock) type semiempirical quantum chemical treatment. The cyclacenes having one or two of the peripheries completely fluorinated constitute type-I and type-H structures, respectively. All of them were found to be stable. Type-I systems are endogenic but type-II structures, R:5 onwards are exogenic. The cryptoannulenic effect was found to be operative partly on the heats of formations of type-I systems. Whereas in both systems, the HOMO, LUMO and the frontier molecular orbital energy gaps are strongly influenced by the cryptoannulenic effect. (C) 2002 Elsevier Science B.V. All rights reserved.