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采用B3LYP/6-31++G**方法研究了二水合丙氨酸复合体的结构和性质.找到3个质子迁移反应,相应的反应物都比产物稳定.质子迁移方式有“直接式”和“水桥式”两种.由于“直接式”质子迁移的逆反应是无垒过程,所以产物不能稳定存在,即“直接式”质子迁移反应难以发生;“水桥式”质子迁移反应能够存在,正逆反应能垒分别为6.47和1.43kcal·mol-1.体系中存在着水链参与的氢键迁移,正逆反应能垒分别为2.60和1.63kcal·mol-1.
The structures and properties of the alanine dihydrate complexes were investigated by using the B3LYP / 6-31 ++ G ** method. Three proton transfer reactions were found, the corresponding reactants were more stable than the products. “And ” water bridge “.Because the direct reaction of ” direct “proton transfer is a barrierless process, the product can not be stable, that is ” direct “proton migration reaction is difficult to occur; ” Water bridge "proton migration reaction can exist, the forward and inverse reaction energy barriers were 6.47 and 1.43 kcal · mol-1. Hydrotallation-related hydrogen bond migration in the system, the forward and reverse energy barriers are 2.60 and 1.63 kcal · mol -1.