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MNDO-effective charge model study of solvent effect on the potential energy surface of the SN2 reaction

✍ Scribed by Kozaki, Teruya; Morihashi, Kenji; Kikuchi, Osamu

Book ID
115465771
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
718 KB
Volume
111
Category
Article
ISSN
0002-7863

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MNDO molecular orbital calculations have been employed to investigate limited reaction pathways and potential energy surfaces for a series of S , 2 reactions. Model calculations for X-+ CH,X ( X = H, F, OH, OCH,, and CN) indicate that the MNDO method gives qualitative agreement with ab initio studie