A theoretical study on a fullerene derivative C54N4 and some of its protonated forms
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.47-51, 2004 (SCI-Expanded, Scopus)
- 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.