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以甲醛与2-甲基吡啶生成2-羟乙基吡啶为模型反应,采用密度泛函理论模拟计算了2-甲基吡啶与甲醛的反应机理,并用连续介质-类导体屏蔽模型(COSMO)研究了反应体系分别在不同溶剂中的溶剂化效应。通过分析确认了在水溶液条件下该体系的主要反应路径。
The reaction mechanism between 2-methylpyridine and formaldehyde was calculated by density functional theory (DFT) modeling using 2-hydroxyethyl pyridine as a model reaction between formaldehyde and 2-picoline. The continuous medium-type conductor shielding model (COSMO) The solvation effect of the reaction system in different solvents respectively. The main reaction route of this system was confirmed by analysis.