Substitutionally B, N and P doped C-80 - an AM1 study


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.638, ss.63-67, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 638
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00543-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.63-67

Özet

Substitutionally B, N and P doped C-80, namely BC79, NC79 and PC79 were subjected to AM I (unrestricted Hartree-Fock) type semiempirical quantum chemical treatment. The stabilities of the structures, the molecular orbital energies and some physicochemical properties were considered. (C) 2003 Elsevier B.V. All rights reserved.