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An ab initio study of the primary hydration and proton transfer of CF3SO3H and CF3O(CF2)2SO3H: Effects of the hybrid functional and inclusion of diffuse functions

โœ Scribed by Chen Wang; Jeffrey K. Clark II; Milan Kumar; Stephen J. Paddison

Book ID
113916164
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
736 KB
Volume
199-200
Category
Article
ISSN
0167-2738

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Ab-initio study of the energetics and thermodynamics of the reaction CH3H + O(3P) โ†’ CF3H โ€ฆ O โ†’ CF3 + OH
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Ab-initio computations at 298.15 K were made of the activation quantities AH\*, AS\*, and AG\* and of the reaction quantities AH r and AS r for is the transition state (TS). GAUSS-IAN92 was used and energies computed at a slightly modified Gaussian-2 level. Two potential surfaces for the TS had sym