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.
ab initio LCGO-MO-SCF calculation of the potential energy surface for an SN2 reaction
β Scribed by Ritchie, Calvin D.; Chappell, George A.
- Book ID
- 126832995
- Publisher
- American Chemical Society
- Year
- 1970
- Tongue
- English
- Weight
- 345 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
## Abstract The SCF potential surface of the ground state for NO~2~ was calculated by using program JAMOL 3. The McLeanβLoewβBerkowitz CGTO's were used as basis functions. One of the two Nο£ΏO distance __R__ is fixed to 2.25 a.u. and the other one __r__ and the ONO angle ΞΈ are varied from 2.25 to 5.0
Preliminary results of ab initio unrcstiictcd Hnrtree-Fock calculations for the potential enerfiy surfact for the reaction N' + Hz + Nil+ + H ae reported. For the collinear approach of Nf to Hz, the 3 - x surface has no activation barrier and has a shallow well (n. 1 eV). For perpendicular approach