AMI treatment of some C56H8 type structures obtained from C-60

Turker, L

doi:10.1016/j.theochem.2004.01.037

AMI treatment of some C56H8 type structures obtained from C-60

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.676, ss.41-45, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 676
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.01.037
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.41-45
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Certain C56H8 type isomeric structures, theoretically obtained from C-60 Molecule initially, by deleting two C-C bonds (existing between two adjacent hexagonal units so that two apertures at different sites of C-60 structure arise) and then adding hydrogens to satisfy valencies of the carbons are considered for AM1 (RHF) type semiempirical calculations. The calculations reveal that the considered structures are stable but endothermic. The locations of the apertures highly affect the molecular properties of these systems. (C) 2004 Elsevier B.V. All rights reserved.