烷基硝酸酯气相水解和取代基效应的量子化学研究

Quantum Chemical Studies on S_N2 Reaction of Alkyl Nitrates in Gas Phase

应用量子化学方法计算了烷基硝酸酯系列化合物的平衡几何构型和 SN2反应位能曲线 ,得到该系列化合物基态结构性质 ,反应过渡态和活化能。

The S N2 reaction of gas phase for alkyl nitrates was studied by quantum chemical method. By using MINDO/3 program, we have calculated the equilibrium geometry and potential curves of the S N2 reaction and obtained activation energies for a series of alkyl nitrates. The barriers of reaction and substituent effect are discussed.