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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 反应场溶剂模型用于水相计算．计算结果显示,在气相和水相中吲唑、3-卤代吲唑的N1-H形式比其相应的N2-H形式稳定．进一步研究了吲唑、3-卤代吲唑互变异构的反应机理,求得了N(1)、N(2)、H(10)组成三元环且迁移原子H(10)偏离分子平面60°-70°的过渡态结构．探讨了不同的3-取代基团和溶剂化效应对互变异构体的几何结构、能量、电荷分布以及互变异构反应活化能的影响等．
The complete degree of freedom of the indazole, 3-halo (-F, -Cl and -Br) indazole tautomers in the gas and aqueous phases at the density functional B3LYP / 6-311G ** level Optimized, the Onsager reaction field solvent model is used for aqueous phase calculations. The calculated results show that the N1-H forms of indazole and 3-haloindazole are more stable than their corresponding N2-H forms in the gas phase and aqueous phase. The reaction mechanism of the tautomerism of indazole and 3-haloindazole was further studied. The three-membered rings of N (1), N (2) and H (10) were obtained and the migration atom H (10) 60 ° -70 ° transition state structure. The effects of different 3-substituent groups and solvating effects on the tautomer geometry, energy, charge distribution and activation energy of tautomerism were discussed.