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Theoretical studies on identity SN2 reactions of lithium halide and methyl halide: A microhydration model

โœ Scribed by Shiyuan Zheng; Yan Xiong; Jinyue Wang

Book ID
106240258
Publisher
Springer-Verlag
Year
2010
Tongue
English
Weight
417 KB
Volume
16
Category
Article
ISSN
1610-2940

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Modified Gaussian-2 level investigation
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โœ Yi Ren; San-Yan Chu ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 176 KB

Identity ion-pair S(N)2 reactions LiX + CH(3)X --> XCH(3) + LiX (X = F, Cl, Br, and I) have been investigated in the gas phase and in solution at the level of the modified Gaussian-2 theory. Two possible reaction mechanisms, inversion and retention, are discussed. The reaction barriers relative to t