ISSN:
0894-3230
Schlagwort(e):
Organic Chemistry
;
Physical Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Physik
Notizen:
The solvent effect on two SN2 reactions was evaluated by discrete, continuum and discrete-continuum models. The potential energy profiles were found to change dramatically on introduction of the solvent effect. The double-well shape which characterizes the F- + CH3F → FCH3 + F- reaction in the gas phase becomes unimodal when the solvent is introduced, in good agreement with experimental data. The solvation parameters are found to intervene in the reaction coordinate. Recent Monte Carlo and molecular dynamics calculations are discussed.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/poc.610020804
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