【摘要】 用密度泛函B3LYP/6-311G^**理论,全自由度优化气相和水相中3-COOH、CSOH吲唑互变异构体的几何构型,得其气相和水相中的几何结构和电子结构,PCM用于水相计算反应场的溶剂模型。在气相和水相中,3-COOH、CSOH吲唑的N1-H形式比N2-H形式稳定。研究3-COOH、CSOH吲唑水催化质子迁移的反应机理后,得出N（1）、N（2）、H（11）、O（19）、H（20）组成平面五元环的过渡态结构。探讨过不同的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。更多还原

【Abstract】 The molecular structures of 3-COOH,-CSOH indazole tautomers were calculated by the B3LYP method at the 6-311G^**level, both in the gaseous and aqueous phases,with full geometry optimization.The geometry and electronic structure of the tautomers of 3-COOH,-CSOH indazole and their transition states were obtained.The PCM solvate theory model was employed for the aqueous solution calculations.The results of the calculation indicate that the N1-H form of the studied molecule is more stable than that of the N2- H form.The influences of the different 3-COOH,3-CSOH and the solvent effects on the geometry,energy,charge and activation energy were discussed.The reaction mechanism of water-assisted intermolecular transfer of 3-COOH,-CSOH indazole was also studied and a five-member cyclic transition state of the water-assisted intermolecular transfer reaction was obtained.更多还原