The reaction mechanism, thermodynamic and kinetic behavior of the dipole cycloaddition reaction of benzaldoxime with propinol have been studied by DFT method at B3LYP/6-31G* level.

• 用密度泛函理论(DFT)方法在B3LYP/6-31G*水平上研究了苯甲醛肟与炔丙醇加成反应的微观机制和热力学、动力学行为。