Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (6): 1071-1085.doi: 10.3866/PKU.WHXB201404151

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Interaction and Properties of Proline-Zn2+/1+/0 Complexes

SUN Xiao-Ling, JIN Qin, WANG Yan-Ni, CAI Yue-Piao, WANG Chao-Jie   

  1. Pharmacy School, Wenzhou Medical University, Wenzhou 325035, Zhejiang Province, P. R. China
  • Received:2014-01-26 Revised:2014-04-14 Published:2014-05-26
  • Contact: WANG Chao-Jie E-mail:chjwang@wmu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21177098) and Foundation of Science and Technology Bureau of Wenzhou City, China (Y20080103).

Abstract:

The hybrid density functional theory (DFT) methods M062X and X3LYP with the TZVP and 6-311++G(2d, p)+LANL2DZ basis sets were used to calculate the complexes formed between fifteen proline (Pro) conformers and Zn2+/1+/0. The geometrical structures, energetics, vibrational frequencies, and electronic structures were investigated in detail. We obtained 19, 21, and 24 stable complexes for Pro-Zn2+/1+/0 at the four levels. The most stable Pro-Zn2+ structure was a four-membered ring with Zn2+ bound to both oxygen ends (OO) of the zwitterionic proline, and the next stable compound was a five-membered ring with Zn2+ coordinated to both the amino nitrogen and carbonyl oxygen (NO) of proline, but Zn+ showed opposite behavior. The relative energy difference and the deformation energy of coordinated Pro decreased gradually with a reduction in the charge number of Zn. The binding energy of the Pro-Zn2+/1+/0 systems are in the -620 to -936, -139 to -325, and -1.5 to -22 kJ·mol-1 ranges, respectively. The properties of the Pro-Zn2+ system were significantly different when using different methods and basis sets. Both cationic systems indicated some charge transfer from Pro to Zn. The energy difference values for the frontier orbitals of all the complexes are lower than those of the corresponding fragments.

Key words: Proline, M062X, X3LYP, Zn atom, Zn ion

MSC2000: 

  • O641