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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.47-51, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 680
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.04.038
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.47-51

Abstract

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.