环己烷上氨基和羟基的选择性反应—PM3研究

Selectivity Reaction of Amino and Hydroxyl of Cyclohexane-PM3 Method

运用半经验的PM3方法计算反应体系中各原子的电荷分布和热力学函数,得到反应的平衡常数与理论产率,并考察了环己烷上不同取代基(氨基或羟基)在有、无催化剂时的不同选择性。结果表明反应能在较宽的温度范围内进行,且产物的含量能达到50%。

Semi-empirical PM3 calculation is used to study the charge distribution of each atom in the reaction system as well as the thermodynamic functions such as gibbs free energy and equilibrium constant calculations. The different selectivity （with or without catalyst） of the substitutes （amino and hydroxyl） on Cyclohexane is explained. The results show that the reaction can proceed in a wide temperature range, and the content of the products is 50 %.