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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.676, ss.41-45, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 676
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.01.037
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.41-45

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.