脯氨酸与Zn2+/1+/0相互作用及性质

doi:10.3866/PKU.WHXB201404151

Abstract

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 Zn^2+/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-Zn^2+/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-Zn^2+/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

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SUN Xiao-Ling, JIN Qin, WANG Yan-Ni, CAI Yue-Piao, WANG Chao-Jie. Interaction and Properties of Proline-Zn^2+/1+/0 Complexes[J].Acta Phys. -Chim. Sin., 2014, 30(6): 1071-1085.

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Interaction and Properties of Proline-Zn^2+/1+/0 Complexes

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Interaction and Properties of Proline-Zn^2+/1+/0 Complexes