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AB initio calculation of activation energy for an SN2 reaction

✍ Scribed by A. Dedieu; A. Veillard

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 291 KB
Volume: 5
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85156-9

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✦ Synopsis

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.

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