SN2 and SN2' reaction dynamics of cyclopropenyl chloride with halide ion : A direct ab initio molecular dynamics (MD) study

Tachikawa, Hiroto

Canadian Journal of Chemistry, 2005, 83(9), 1597-1605

Permalink : https://hdl.handle.net/2115/14580

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アクセス権	open access
URI	https://hdl.handle.net/2115/14580
タイトル	SN2 and SN2' reaction dynamics of cyclopropenyl chloride with halide ion : A direct ab initio molecular dynamics (MD) study
著者	e-Rad_Researcher 10207045 著者名 Tachikawa, Hiroto
言語	英語
キーワード	SN2 reaction
	direct ab initio molecular dynamics
	halogen exchange
	reaction mechanism
発行日	2005-09
収録物名	Canadian Journal of Chemistry
巻(号)	83(9)
ページ	1597-1605
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	Copyright ©2005 National Research Council of Canada/
PISSN	0008-4042
EISSN	1480-3291
関連情報	URI http://pubs.nrc-cnrc.gc.ca
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1139/V05-176