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Simulations of Gas-Phase Chemical Reactions: Applications to S N 2 Nucleophilic Substitution
Abstract
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 S N 2 nucleophilic substitution. In these reactions, a nucleophile is displaced from a molecule by another nucleophile. The dynamical model of S N 2 reactions that emerges from the computer studies, and its relation to statistical theories, is discussed here.
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Cited by
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Mass Spectrometric Studies of Organic Ion/Molecule Reactions
Gronert, S. (2001) · Chemical Reviews · doi:10.1021/cr9900836 · Cited by 268
Metadata
- Authors
- Hase, W. L.
- Venue
- Science
- Published
- 1994-11-11
- Volume
- 266
- Issue
- 5187
- Pages
- 998-1002
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W1991559423
- Cited by
- 299
- References
- 0
- FWCI
- 4.76
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hase, W. L. (1994). Simulations of Gas-Phase Chemical Reactions: Applications to S N 2 Nucleophilic Substitution. Science. https://doi.org/10.1126/science.266.5187.998
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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