๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Theoretical studies of SN2 transition states, the alpha effect

โœ 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

No coin nor oath required. For personal study only.

โœฆ 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.


๐Ÿ“œ SIMILAR VOLUMES


A theoretical study of steric effects in
โœ Frank Jensen ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 453 KB

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

Theoretical studies of several electroni
โœ Z.-L. Cai ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 461 KB

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