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Two Isomers of C60F48: Computed Inter-isomeric Equilibrium |
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| Authors: | Zden k Slanina Filip Uhlí k Ludwik Adamowicz |
| Affiliation: | a Department of Theoretical Studies, Institute for Molecular Science, Okazaki, Aichi, Japanb Institute of Chemistry, Academia Sinica, Taipei, Taiwan, R.O.C.c Department of Physical and Macromolecular Chemistry, School of Science, Charles University, Prague, Czech Republicd Department of Chemistry, University of Arizona, Tucson, Arizona, USA |
| Abstract: | C60F48 has been known to exist in two isomeric forms of D3 and S6 symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D3 isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones). |
| Keywords: | Fluorofullerenes C60F48 Enthalpy-entropy interplay High-temperature equilibria Computational modeling |
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