在密度泛函B3LYP／6-311G**水平上对气相和水相中吲唑、3- 卤代(-F、-Cl和-Br)吲唑互变异构体进行几何构型全自由度优化,Onsager 反......

Density Functional Theory method is applied to investigate the enol-keto tautome- rism of both acyclic and cyclic α-flu......