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采用密度泛函理论B3LYP/6-31+G(d,p)方法研究了N,N-二甲基-N′-(2′,3′-二脱氧-3′硫代胞苷)甲脒(甲脒-3TC)分子在气相和水溶液中的水解反应机理.考虑了两条可能的反应途径:水分子首先进攻C=N双键的途径(PathA)和先进攻C—N单键的过程(PathB).计算结果表明气相中两条途径的第一步均是速率控制步骤,PathA比PathB更有利.采用自洽反应场极化连续模型(CPCM模型)在B3LYP/6-31+G(d,p)水平上研究了反应体系在水溶液中的溶剂化效应.溶液中第一条途径PathA仍是最优途径.
The formation of N, N-dimethyl-N ’- (2’, 3’-dideoxy-3’thiocytidine) carboximidamide was investigated by using density functional theory B3LYP / 6-31 + G (d, p) (Formamidine-3TC) Hydrolysis reaction mechanism in gas phase and aqueous solution. Two possible reaction routes were considered: the first attack of water molecules by the C = N double bond pathway (PathA) and the first attack of C-N single bond (PathB) .The calculated results show that the first step of both pathways in the gas phase is the rate control step, and PathA is more favorable than PathB.Using the self-consistent reaction field polarization continuous model (CPCM model) at B3LYP / 6-31 + G d, p), the solvation effect of the reaction system in aqueous solution was studied. The first pathway, PathA, was the optimal solution.