A theoretical study on a fullerene derivative C54N4 and some of its protonated forms


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.47-51, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 680
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.04.038
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.47-51

Özet

Semiempirical quantum chemical calculations at the level of AMI (restricted Hartree-Fock) have been performed on a fullerene derivative, C54N4, theoretically obtained from C-60 and its mono and diprotonated forms. All these structures are stable, but endothermic in nature. Some calculated geometrical and physicochemical properties of these have also been reported. (C) 2004 Elsevier B.V. All rights reserved.