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Citation: MENG Xiang-jun. Theoretical Study on Structures and Properties of Dihydrated Zwitterionic Glycine Complexes[J]. Acta Physico-Chimica Sinica, ;2006, 22(01): 98-101. doi: 10.3866/PKU.WHXB20060119 shu

Theoretical Study on Structures and Properties of Dihydrated Zwitterionic Glycine Complexes

MENG Xiang-jun

1.
Department of Chemistry, Tangshan Teacher′s College, Tangshan 063000, P. R. China

Received Date: 26 May 2005
Available Online: 15 January 2006

The number of water molecules necessary to stabilize the glycine zwitterions was studied, then the structures and properties of dihydrated zwitterionic glycine complexes were discussed. At the same time, the transition state of dihydrated neutral glycine (2W-GN) to dihydrated zwitterionic glycine (2W-GZ) was calculated. Three conclusions were drawn as below, (1) Two water molecules are necessary to stabilize the glycine zwitterions; (2) It is hydrogen bond which combines the glycine with two water molecules, the bonding energy is relatively large and the complexes are stable; (3) The activation energy of 2W-GN to 2W-GZ is close to the energy of hydrogen bond. All the tasks were calculated by B3LYP, at the 6-31++G** basis set level with the Gaussian98 program.
- Interaction between molecules;Hydrogen bond;B3LYP;Glycine;Zwitterion
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