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Energy profile for a nonconcerted SN2 reaction in solution

โœ Scribed by Chandrasekhar, Jayaraman; Jorgensen, William L.

Book ID
127014478
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
292 KB
Volume
107
Category
Article
ISSN
0002-7863

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๐Ÿ“œ SIMILAR VOLUMES

AB initio calculation of activation ener
AB initio calculation of activation energy for an SN2 reaction
โœ A. Dedieu; A. Veillard ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 291 KB

The activation enera of the SN2 reaction I?--t CII3F -KM3 + F-is found equal to 7.9 kcal/mole through ab initio calculations of the reactants and of the transition state [FCH3FJ-. This value results almost solely from the contribution of d-type polarization functions.