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Treatment of reactions in solutions with isodensity surfaces

✍ Scribed by Jug, Karl; K�lle, Christian; Neumann, Frank

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
198 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

SINDO1 calculations are performed to study solvation effects on simple intra-and intermolecular reactions. The polarizable continuum model is implemented efficiently with isodensity surfaces. It is demonstrated for the tautomerization of 3-hydroxypyrazole and the Menshutkin reaction that the inclusion of solvation effects is essential for a correct description of the reaction. It is illustrated in the case of the Menshutkin reaction that isodensity surfaces have the necessary flexibility to follow the reaction along the reaction pathway.

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