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SN2 and SN2' reaction dynamics of cyclopropenyl chloride with halide ion : A direct ab initio molecular dynamics (MD) study
| Title: | SN2 and SN2' reaction dynamics of cyclopropenyl chloride with halide ion : A direct ab initio molecular dynamics (MD) study |
| Authors: | Tachikawa, Hiroto Browse this author →KAKEN DB |
| Keywords: | SN2 reaction | | direct ab initio molecular dynamics | | halogen exchange | | reaction mechanism |
| Issue Date: | Sep-2005 |
| Journal Title: | Canadian Journal of Chemistry |
| Volume: | 83 |
| Issue: | 9 |
| Start Page: | 1597 |
| End Page: | 1605 |
| Publisher DOI: | 10.1139/V05-176 |
| Abstract: | Direct ab initio molecular dynamics (MD) calculations have been carried out for the reaction of cyclopropenyl chloride with halide ion (F–) (F– + (CH)3Cl → F(CH)3 + Cl–) in gas phase. Both SN2 and SN2′ channels were found as product channels. These channels are strongly dependent on the collision angle of F– to the target (CH)3Cl molecule. The collision at one of the carbon atoms of the C=C double bond leads to the SN2′ reaction channel; whereas the collision at the methylene carbon atom leads to the SN2 reaction channel. The reactions proceed via a direct mechanism without long-lived complexes. The reaction mechanism is discussed on the basis of the theoretical results. |
| Rights: | Copyright ©2005 National Research Council of Canada/ |
| Relation: | http://pubs.nrc-cnrc.gc.ca |
| Type: | article |
| URI: | http://hdl.handle.net/2115/14580 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 田地川 浩人
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