锌水合离子团簇的结构与性质研究
首发时间:2015-07-02
摘要:采用量子化学计算方法B3LYP/6-311++g(2df, 2p),对气相和水相中Zn(H2O)n2+(n=1~10)水合团簇的几何结构进行了详细研究。根据水合能可知,在气相中,当n=6~10时,Zn(H2O)n2+水合团簇的六配位结构较稳定,而在水相中,其五配位和六配位均有稳定构型;水分子数为10时还不足以形成Zn2+的近似饱和水合层。Zn(H2O)n2+水合团簇的Zn-O键长和Zn2+的电荷密度均随水分子数的增加而减小。五配位结构的红外和拉曼光谱与文献报道的实验值很接近,表明五配位结构的Zn(H2O)n2+ (n=5~10)水合团簇很可能是溶液的Zn2+(aq)物种。
关键词: 配位化学 锌水合离子 水合团簇 量化计算 稳定结构
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Structure and properties of Zn2+ hydrates
Abstract:In this paper, The structures and properties of Zn(H2O)n2+(n=1~10) hydrates in gas and aqueous phases have been investigated using the B3LYP/6-311++g(2df, 2p) method. According to the hydration energy, Zn(H2O)n2+ clusters favor six coordinated structures for n = 6~10 in gas phase, while five or six coordinated conformers are favored in aqueous phase. The approximate saturated hydration water is not formed even if n is 10. The Zn-O bond length of Zn(H2O)n2+ clusters and charge population of Zn2+ decreases with the increase of water molecules. The infrared and raman spectrum of five coordinated structures are consistent with the experimental values in literatures, which indicates that five coordinated conformer of Zn(H2O)n2+ (n=5~10) clusters is Zn2+(aq) species in solution.
Keywords: Coordination chemistry Hydrates of Zn2+ Cluster Quantum chemistry Stable structure
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