Two C60O Structures and Their Relative Stabilities: AM1 Computations
- 1 November 1993
- journal article
- research article
- Published by Taylor & Francis in Fullerene Science and Technology
- Vol. 1 (4) , 537-546
- https://doi.org/10.1080/15363839308009529
Abstract
C60O is studied by means of the AM1 quantum-chemical method. Full geometry optimization of its Cs and C 2v structures, and harmonic vibrational analysis, are employed in the evaluation of the temperature dependence of their relative stabilities. The C 2v structure remains a minor component of the equilibrium gas-phase mixture even at high temperatures.Keywords
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