对苯二酚单一甲基化的密度泛函理论与实验

Density Functional Theory on the Reaction of Hydroquinone with Dimethyl Sulfate and Synthesis in Lab

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模式下对对苯二酚与硫酸二酯反应生成对羟基苯甲醚的反应物、中间体和产物的结构进行了优化,并分别计算了其电荷密度分布、重叠集居数和单点能,确定了过渡态结构和反应机理.根据计算选择了合适的反应条件进行合成,实验结果能控制主产物(单一甲基化产物)与主要副产物(双甲基化产物)的比率在1:0.16,与理论计算吻合较好.

DFT/B3 LYP calculations at 6 -31 G （d, p） basis set level and Tomas＇ s 19CM model and camed out tor optimize the reactant and intermediate and production which is the reaction of Hydroquinone with Dimethyl Sulfate. Then It＇ s single energy and charge density. According to calculatms result, to the best reaction condition is chosen, the rate of 4 -methoxyphenol and 1,4 -Dimethoxybenzene is limited to 1：0.16.