Theoretical studies of SN2 transition states, the alpha effect
โ Scribed by Saul Wolfe; D.J. Mitchell; H. Bernhard Schlegel; C. Minot; O. Eisenstein
- Book ID
- 104220404
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- French
- Weight
- 301 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0040-4039
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โฆ Synopsis
The quazitative HOMO-LVMO orbital interaction interpretation of the aZpha effect is found to be invaZid for anionic nucleophiles. In any event, gas phase SN2 reactions of HOO-and FO'O-show no evidence of the effect. The role of a hydroxylic solvent requires greater consideration as the source of positive deviations from rate-equiZibrim plots.
๐ SIMILAR VOLUMES
The gas phase reaction of chloride ion with alkyl chlorides (methyl, ethyl, propyl, i-propyl,/-butyl, t-butyl and neo-pentyl ) has been studied by ab initio methods. Geometries of stationary points along the reaction coordinate have been optimized at the MP2/6-31 G\* level of theory and improved ene
The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X 'A,, 'B,, 3BI, 'AZ, 'A,, lBt and 'B, of the NF$ ion have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculation excitati