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Nucleophilic substi...
Nucleophilic substitution with two reactive centers : The CN- + CH3I case
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Carrascosa, E. (author)
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Bawart, M. (author)
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Stei, M. (author)
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- Lindén, Fredrik (author)
- Stockholms universitet,Fysikum
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Carelli, F. (author)
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Meyer, J. (author)
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- Geppert, Wolf D. (author)
- Stockholms universitet,Fysikum
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Gianturco, F. A. (author)
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Wester, R. (author)
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(creator_code:org_t)
- AIP Publishing, 2015
- 2015
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 143:18
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https://doi.org/10.1...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- The nucleophilic substitution reaction CN- + CH3I allows for two possible reactive approaches of the reactant ion onto the methyl halide, which lead to two different product isomers. Stationary point calculations predict a similar shape of the potential and a dominant collinear approach for both attacks. In addition, an H-bonded pre-reaction complex is identified as a possible intermediate structure. Submerged potential energy barriers hint at a statistical formation process of both CNCH3 and NCCH3 isomers at the experimental collision energies. Experimental angle-and energy differential cross sections show dominant direct rebound dynamics and high internal excitation of the neutral product. No distinct bimodal distributions can be extracted from the velocity images, which impedes the indication of a specific preference towards any of the product isomers. A forward scattering simulation based on the experimental parameters describes accurately the experimental outcome and shows how the possibility to discriminate between the two isomers is mainly hindered by the large product internal excitation.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- kemisk fysik
- Chemical Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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