碳酸二甲酯作为甲基化试剂的密度泛函理论研究与应用

采用B3LYP交换相关势和6-31G(d,p)基组,通过密度泛函理论(DFT),在Tomasi‘s PCM模式下优化了碳酸二甲酯的结构,计算了其电荷密度分布、重叠集居数.根据计算结果选择了合适的反应条件,讨论了碳酸二甲酯作为甲基化试剂,与酚类物质及苯胺类物质发生反应的可能机理,为碳酸二甲酯作为甲基化试剂在有机合成方面的应用提供了有益的理论参考.在实验室条件下,以适当的Lewis酸为催化剂,由碳酸二甲酯与对苯二酚在极性溶剂中反应合成了对羟基苯甲醚,总收率高于文献值,理论推导与实验结果吻合良好.

Density Functional Theory on Dimethyl Carbonate as Methylation Reagent

DFT/B3LYP interexchange correlation potential and 6-31G(d,p) basis set are used under Tomas's PCM model to optimize the structure of dimethyl carbonate.Then it's single energy and charge density are calcutated.From the calculation,the best reaction condition is selected,and the reaction mechanism of dimethyl carbonate reacting with hydroxybenzene or aniline using Lewis acid as catalyze in polar reagent is defined.1,4-dimethoxyphenol was synthesized with dimethyl carbonate and Hydroquinone.The theoretical deduction coincids with laboratory result very well.