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

Turker, L

doi:10.1016/j.theochem.2004.04.038

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

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.47-51, 2004 (SCI-Expanded)

Publication Type: Article / Article
Volume: 680
Publication Date: 2004
Doi Number: 10.1016/j.theochem.2004.04.038
Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.47-51
Middle East Technical University Affiliated: No

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.