摘要
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.
出处
《火炸药学报》
CAS
CSCD
2002年第1期67-68,63,共3页
Chinese Journal of Explosives & Propellants
