The Catalyst Of Methyl-mercaptoacetate Ester Reaction

In this paper, molecular dynamics simulation of the interaction between the mercaptoacetic acid, the methanol and the catalyst at different temperature was carried out with OPLS force field by Hyperchem 7.5 software. Compared to the QSAR, the optimal temperature of interaction between the mercaptoacetic acid, the methanol and the catalyst were obtained.As the interaction between the mercaptoacetic acid, the methanol and the catalyst :( 1) the optimal temperature of interaction between the mercaptoacetic acid and the methanol was 370K without the catalyst, the mercaptoacetic acid and the methanol cannot react very easily. After added the catalyst, the interaction energy between the mercaptoacetic acid, the methanol and the catalyst tends to get smaller. So the reaction between the mercaptoacetic acid, the methanol and the catalyst can react easily when added the catalyst.(2)When adding the sulfate catalyst, the appropriate temperature range of the reaction is 280K~300K, and the interaction energy of the reaction is the lowest when selected eight of water combined with aluminum sulfate as the catalyst, and the lowest point is at 280K.(3)When adding the chloride-type catalyst, the appropriate temperature range of the reaction is 300K~340K, and the interaction energy of the reaction is the lowest when selected stannic chloride as the catalyst, and the lowest point is at 300K.(4) When adding the super-acid catalyst, the appropriate temperature range of the reaction is 310K~340K, and the interaction energy of the reaction is the lowest when selected SO4-2/ TiO2 as the catalyst, and the lowest point is at 310K.It is to get out the R value by Analyzing the QSAR through the origin software. The R value of Surface Area [Grid] (contact area of the catalyst and the reaction substrate)and Volume (contact volume of the catalyst and the reaction substrate) of QSAR are greater than other.Because approached the stronger correlation required the greater R value, the R value is more close to 1 and -1, the correlation is the stronger, so Surface Area [Grid], Volume greatly associated with reaction system, when the R value of the Surface Area [Grid] and Volume is the bigger ,the optimal temperature of the reaction system appears.These findings have theoretical and practical implications.