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Theoretical Study on the Identity Ion Pair S N 2 Reactions of LiX with CH 3 SX (X = Cl, Br, and I): Structure, Mechanism, and Potential Energy Surface †

✍ Scribed by Ren, Yi; Gai, Jing-Gang; Xiong, Yan; Lee, Kuo-Hsing; Chu, San-Yan

Book ID
127144830
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
170 KB
Volume
111
Category
Article
ISSN
1089-5639

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A comprehensive theoretical study on the
A comprehensive theoretical study on the identity ion pair SN2 reactions of LiX with NH2X (X=F, Cl, Br and I), structure, mechanism and potential energy surface
✍ Yi Ren; San-Yan Chu 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 244 KB

Gas phase identity ion pair S N 2 reactions at nitrogen LiX + NH 2 X ! XNH 2 + LiX (X ¼ F, Cl, Br and I) are investigated at the G2M(+) level. Two reaction mechanisms, inversion and retention, are proposed. Results indicate the inversion mechanism is favorable for all halogens. Including Li in the a