N,N-二甲基甘氨酸乙酯分解反应机理的理论研究

Theoretical Study on the Mechanism of N,N-Dimethylglycine Ethyl Ester Pyrolysis

利用量子化学计算方法MP2/6 3 1+G 研究了N,N 二甲基甘氨酸乙酯在气相中热分解反应机理,并计算了反应的协同性,得出此反应是一个多步反应过程.主要有两个阶段:第一个阶段是N,N 二甲基甘氨酸乙酯热分解产生N,N 二甲基甘氨酸中间体和乙烯,第二个阶段是N,N 二甲基甘氨酸进一步分解生成三甲氨和二氧化碳.第一个反应阶段为速率控制步骤.研究表明,该反应机理是一个非协同的质子转移过程.

The mechanism of N, N-dimethylglycine ethyl ester pyrolysis is explored by means of ab initio calculations at the MP2/6-31 + G* level in the gas phase. The synchronicities have been calculated by using Pauling bond orders. The results show that the reaction is a stepwise process. The first process is the decomposition of N, N-dimethylglycine ethyl ester to form N, N-dimethylglycine and ethylene, while the second process is the decomposition of N, N-dimethylglycine to form trimethylamine and carbon dioxide. The first process is the rate-controlling step. The reaction mechanism is an asynchronous proton transfer process. The calculated results are in good agreement with the experimental results.