Cyclacene tubes having silaannulenic peripheries - AM1 treatment


Turker L., Bayer I.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, cilt.61, sa.7, ss.1041-1045, 2000 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 61 Konu: 7
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1016/s0022-3697(99)00360-1
  • Dergi Adı: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
  • Sayfa Sayıları: ss.1041-1045

Özet

The cyclacene tubes T(R, r) consisting of the Huckel type intermolecularly unioned (r = 6) cyclacenes having R arenoid rings (R = 3 - 6) and a single silaannulenic periphery are considered for AM1 type semiempirical molecular orbital calculations. The cases in which the silaannulenic periphery occupies different locations (layers A-D from top to middle) along the tube axis are investigated. It has been found that doping of silicon atoms in the top (or bottom) periphery of the cyclacene tubes has a stabilizing effect irrespective of 4m or 4m + 2 type character and thus no cryptoannulenic effect is exhibited. The silicon doping in every case is characterized with endothermic heats of formation with local minima for tubes with R = 4. (C) 2000 Elsevier Science Ltd. All rights reserved.