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Ab initio study of the SN2 reactions of hydroxide and hydroperoxide with chloromethane

✍ Scribed by Evanseck, Jeffrey D.; Blake, James F.; Jorgensen, William L.


Book ID
126984311
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
669 KB
Volume
109
Category
Article
ISSN
0002-7863

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An ab initio molecular orbital study of
✍ Paul Baybutt πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 326 KB

Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found