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用密度泛函B3LYP/6-311G**理论,全自由度优化气相和水相及甲醇相中分子内SN2亲核取代反应制备环氧丁烷反应的各反应物和产物的几何构型,得其气相和水相中的几何结构和电子结构,PCM(极化连续介质模型)反应场溶剂模型用于液相计算.进一步研究不同的溶剂对SN2亲核取代的反应历程的影响,探讨不同溶剂化效应对SN2亲核取代反应历程中个物质的几何结构、能量、电荷分布以及互变异构反应活化能的影响等.结果显示:在气相甲醇相中,反应物较产物更稳定,而溶剂效应和氢键的形成对亲核取代有很大影响,对亲核取代反应起到催化的作用.
The density functional theory B3LYP / 6-311G ** is used to optimize the geometric configurations of the reactants and products of butylene oxide reaction in the gas phase and the intramolecular SN2 nucleophilic substitution in water phase and methanol phase. The geometrical and electronic structures in the gas phase and the aqueous phase and the solvent model of the PCM (polar continuum model) reaction field were used for the liquid phase calculation.Further study was conducted to investigate the effect of different solvents on the reaction process of SN2 nucleophilic substitution, The effect of the chemical effect on the geometrical structure, energy, charge distribution and activation energy of tautomerism in SN2 nucleophilic substitution reaction process.The results show that the reactant is more stable than the product in the gas phase methanol phase, while the solvent The formation of hydrogen bonding and the effect of nucleophilic substitution have a significant impact on the nucleophilic substitution reaction to play a catalytic role.