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

Atıf İçin Kopyala

Turker L.

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

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
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.47-51
Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.