科研之友
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摘要
The geometries of glycine-nH(2)O (n = 1 similar to 5) complexes and the transition states of proton transfer in glycine-H(2)O system were calculated at the MP2/6-31++GMP2/6-31G* level, upon which we discovered the proton transfer mechanisms, including the number of water molecules necessary for the stabilization of zwitterions and the effect of increasing water molecules on the proton transfer. To our interest, we found that only one water molecule can stabilize the zwitterions; in addition, with the increment of water molecules, the activation energy of positive reaction decreases and that of reverse reaction increases gradually. Glycine will be ionized completely while the water molecules reach to a certain number.
- 出版日期2009
- 单位唐山师范学院
