铱催化叠氮化物和亚酰胺环加成反应的密度泛函研究

用密度泛函理论（DFT）B3LYP方法对铱催化的环加成合成5-氨基1,2,3-三唑化合物机理进行了计算研究. 计算结果表明：（1）通过叠氮化合物的端基氮分别进攻不同炔烃碳原子形成两种竞争机制；（2）释放催化剂得到目标产物的还原消除过程是反应的关键步骤；（3）对于进攻苯基一侧炔烃碳原子的反应通道，具有相对较低的活化自由能；（4）两个竞争通道存在一定的能量差，表明反应具有较好的选择性，计算研究对实验报道进行了很好的补充和解释.

Density functional study on the iridium-catalyzed cycloaddition reaction of azide−ynamide

The mechanism of the synthesis of 5-amino1,2,3-triazole by cycloaddition catalyzed by iridium was calculated by the B3LYP method of density functional theory (DFT).The calculation results show that: (1) the terminal nitrogen of the azide compound attacks two different alkyne carbon atoms to form two competitive mechanisms; (2) the reduction and elimination process of the target product released by the catalyst is the key step of the reaction; The reaction channel attacking the alkyne carbon atom on the phenyl side has a relatively low activation free energy; (4) There is a certain energy difference between the two competing channels, indicating that the reaction has good selectivity. Computational research is a good supplement and explanation for the experimental reports.