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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。
The density functional theory B3LYP / 6-311G ** (**) is used to optimize the geometrical configuration of indazole tautomers of 3-COOH and CSOH in gas phase and aqueous phase with full degree of freedom. Geometric structure and electronic structure, PCM solvent model for the calculation of the reaction field in the water phase. In the gas and aqueous phases, the N1-H form of 3-COOH, CSOH indazole is more stable than the N2-H form. After studying the reaction mechanism of 3-COOH and CSOH indazole water catalytic proton transfer, the transition of planar five-membered rings composed of N (1), N (2), H (11), O (19) and H (20) State structure. The effects of different 3-substituent groups and solvating effects on the tautomerism, energy, charge distribution and activation energy of tautomerism were discussed.