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Theoretical studies on identity S(N)2 reactions of lithium halide and methyl halide: a microhydration model.

Abstract：

:Reactions of lithium halide (LiX, X = F, Cl, Br and I) and methyl halide (CH₃X, X = F, Cl, Br and I) have been investigated at the B3LYP/6-31G(d) level of theory using the microhydration model. Beginning with hydrated lithium ion, four or two water molecules have been conveniently introduced to these aqueous-phase halogen-exchange S(N)2 reactions. These water molecules coordinated with the center metal lithium ion, and also interacted with entering and leaving halogen anion via hydrogen bond in complexes and transition state, which to some extent compensated hydration of halogen anion. At 298 K the reaction profiles all involve central barriers ΔE ( cent ) which are found to decrease in the order F > Cl > Br > I. The same trend is also found for the overall barriers (ΔE(ovr)) of the title reaction. In the S(N)2 reaction of sodium iodide and methyl iodide, the activation energy agrees well with the aqueous conductometric investigation.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Zheng S,Xiong Y,Wang J

doi

10.1007/s00894-010-0688-6

subject

Has Abstract

pub_date

2010-12-01 00:00:00

pages

1931-7

issue

12

eissn

1610-2940

issn

0948-5023

journal_volume

16

pub_type

杂志文章

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