Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (01): 98-101.doi: 10.3866/PKU.WHXB20060119

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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:2005-05-26 Revised:2005-08-02 Published:2006-01-15
  • Contact: MENG Xiang-jun E-mail:xjmeng_1974@126.com

Abstract: 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.

Key words: Interaction between molecules, Hydrogen bond, B3LYP, Glycine, Zwitterion