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Science 11 November 1994:
Vol. 266. no. 5187, pp. 998 - 1002
DOI: 10.1126/science.266.5187.998
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Articles

Simulations of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution

William L. Hase 1

1 Department of Chemistry, Wayne State University, Detroit, MI 48202, USA.

Computer simulations and animations of the motion of atoms as a chemical reaction proceeds give a detailed picture of how the reaction occurs at a microscopic level. This information is particularly useful for testing the accuracy of statistical models, which are used to calculate various attributes of chemical reactions. Such simulations and animations, in concert with experimental and ab initio studies, have begun to provide a microscopic picture of the intimate details of a particular class of gas-phase ion-molecule bimolecular reactions known as SN2 nucleophilic substitution. In these reactions, a nucleophile is displaced from a molecule by another nucleophile. The dynamical model of SN2 reactions that emerges from the computer studies, and its relation to statistical theories, is discussed here.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Imaging Nucleophilic Substitution Dynamics.
J. Mikosch, S. Trippel, C. Eichhorn, R. Otto, U. Lourderaj, J. X. Zhang, W. L. Hase, M. Weidemuller, and R. Wester (2008)
Science 319, 183-186
   Abstract »    Full Text »    PDF »
A SN2 Reaction That Avoids Its Deep Potential Energy Minimum.
L. Sun, K. Song, and W. L. Hase (2002)
Science 296, 875-878
   Abstract »    Full Text »    PDF »
Steric Effects and Solvent Effects in Ionic Reactions.
C. K. Regan, S. L. Craig, and J. I. Brauman (2002)
Science 295, 2245-2247
   Abstract »    Full Text »    PDF »
van der Waals Interactions in the Cl + HD Reaction.
D. Skouteris, D. E. Manolopoulos, W. Bian, H. Werner, L. Lai, and K. Liu (1999)
Science 286, 1713-1716
   Abstract »    Full Text »
Gas-Phase Ionic Reactions: Dynamics and Mechanism of Nucleophilic Displacements.
M. L. Chabinyc, S. L. Craig, C. K. Regan, and J. I. Brauman (1998)
Science 279, 1882-1886
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