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Direct ab initio molecular dynamics study on a microsolvated SN2 reaction of OH-(H2O) with CH3Cl

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タイトル: Direct ab initio molecular dynamics study on a microsolvated SN2 reaction of OH-(H2O) with CH3Cl
著者: Tachikawa, Hiroto 著作を一覧する
発行日: 2006年10月 7日
出版者: American Institute of Physics
誌名: The Journal of Chemical Physics
巻: 125
号: 133119
出版社 DOI: 10.1063/1.2229208
抄録: Reaction dynamics for a microsolvated SN2 reaction OH–(H2O)+CH3Cl have been investigated by means of the direct ab initio molecular dynamics method. The relative center-of-mass collision energies were chosen as 10, 15, and 25 kcal/mol. Three reaction channels were found as products. These are (1) a channel leading to complete dissociation (the products are CH3OH+Cl–+H2O: denoted by channel I), (2) a solvation channel (the products are Cl–(H2O)+CH3OH: channel II), and (3) a complex formation channel (the products are CH3OHH2O+Cl–: channel III). The branching ratios for the three channels were drastically changed as a function of center-of-mass collision energy. The ratio of complete dissociation channel (channel I) increased with increasing collision energy, whereas that of channel III decreased. The solvation channel (channel II) was minor at all collision energies. The selectivity of the reaction channels and the mechanism are discussed on the basis of the theoretical results. ©2006 American Institute of Physics
Rights: Copyright © 2006 American Institute of Physics
関連URI: http://jcp.aip.org/jcp/top.jsp
資料タイプ: article
URI: http://hdl.handle.net/2115/14882
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 田地川 浩人

 

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