Change search
ReferencesLink to record
Permanent link

Direct link
Nucleophilic substitution with two reactive centers: The CN- + CH3I case
Stockholm University, Faculty of Science, Department of Physics.
Show others and affiliations
Number of Authors: 9
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, no 18, 184309Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 143, no 18, 184309
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-124760DOI: 10.1063/1.4934993ISI: 000365042000030PubMedID: 26567664OAI: diva2:891980
Available from: 2016-01-08 Created: 2016-01-04 Last updated: 2016-01-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Lindén, FredrikGeppert, Wolf D.
By organisation
Department of Physics
In the same journal
Journal of Chemical Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 15 hits
ReferencesLink to record
Permanent link

Direct link