We have theoretically studied the non‐identity S_N2 reactions of M_nOH⁽ⁿ⁻¹⁾+CH₃Cl (M⁺=Li⁺, Na⁺, K⁺, and MgCl⁺; n=0, 1) in the gas phase and in THF solution at the OLYP/6‐31++G(d,p) level using polarizable continuum model (PCM) implicit solvation. We want to explore and understand the effect of the metal counterion M⁺ and solvation on the reaction profile and the stereoselectivity of these processes. To this end, we have explored the potential energy surfaces of the backside (S_N2‐b) and frontside (S_N2‐f) pathways. To explain the computed trends, we have carried out analyses with an extended activation strain model (ASM) of chemical reactivity that includes the treatment of solvation effects.

中文翻译：

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OH-和CH3Cl的离子对SN2反应：抗衡离子和溶剂效应的活化菌株分析

我们从理论上研究了M _n OH ^{（n -1）} + CH ₃ Cl（M ⁺ = Li ⁺，Na ⁺，K ⁺和MgCl ⁺；n = 0，1）的S _N 2不等式反应。气相和在THF溶液中的OLYP / 6-31 ++ G（d，p）水平使用可极化连续介质模型（PCM）隐式溶剂化。我们想探索和理解金属抗衡离子M ⁺和溶剂化对这些过程的反应谱和立体选择性的影响。为此，我们探索了背面（S _N 2-b）和正面（S N_N 2-f）个途径。为了解释计算的趋势，我们使用化学反应性的扩展活化应变模型（ASM）进行了分析，其中包括溶剂化作用的处理。