AM1 COMPUTATIONS OF C60O2

Authors
SLANINA Z UHLIK F LEE SL ADAMOWICZ L
Citation
Z. Slanina et al., AM1 COMPUTATIONS OF C60O2, Fullerene science and technology, 2(1), 1994, pp. 73-88
Citations number
32
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical","Material Science
Journal title
Fullerene science and technology → ACNP
ISSN journal
1064122X
Volume
2
Issue
1
Year of publication
1994
Pages
73 - 88
Database
ISI
SICI code
1064-122X(1994)2:1<73:ACOC>2.0.ZU;2-W
Abstract
The C60O2 structures with a trans (the most distant) arrangement of th e oxygen atoms are treated by means of the AM1 quantum-chemical method . Full geometry optimization of the D2h and C2h structures is performe d together with vibrational harmonic analysis (the latter structure is lower in energy by about 103 kJ/mol). Low-lying triplet states are po inted out. In the D2h structure the O-bridged C-C bond is elongated to 1.55 angstrom, while in the C2h is broken.