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Quantum chemical studies of mononuclear zinc species of hydration and hydrolysis
Zhu, MQ; Pan, G
2005
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume109Issue:33Pages:7648-7652
AbstractOptimal geometries, charge distributions, bond analysis, changes of Gibbs free energy, entropies and enthalpies of hydration, and hydrolysis reactions for mononuclear species of Zn2+ including hydrated and hydrolysis complexes were investigated using quantum chemical calculations in the gas phase. Optimized geometrical structures showed that the stable hydrated and hydrolysis zinc species without outer-sphere water molecules Zn(H2O)(6)(+), Zn(OH)(H2O)(3)(+), Zn(OH)(2)(H2O)(2), Zn(OH)(3) and Zn(OH)(4). Results of NPA (Natural Population Analysis) indicated that the charge on the Zn atom of the hydrated ions decreased but the charge on the zinc atom of the hydrolysis species increased with the increase of inner-sphere water molecules. NBO (Natural Bond Orbital) analyses demonstrated that hydrated and hydrolysis species of zinc were mainly electrostatic bonding compounds. Calculations of reaction energies indicated that inner-sphere water molecules became more unfavorable as the hydrolysis increased. Stepwise hydrolysis equilibrium constants decreased successively and the order remained unchanged when the inner-sphere dehydration occurred.
Department环境水质学国家重点实验室
DOI10.1021/jp045560p
WOS Research AreaChemistry ; Physics
WOS IDWOS:000231425900039
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.rcees.ac.cn/handle/311016/23311
Collection环境水质学国家重点实验室
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GB/T 7714
Zhu, MQ,Pan, G. Quantum chemical studies of mononuclear zinc species of hydration and hydrolysis[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2005,109(33):7648-7652.
APA Zhu, MQ,&Pan, G.(2005).Quantum chemical studies of mononuclear zinc species of hydration and hydrolysis.JOURNAL OF PHYSICAL CHEMISTRY A,109(33),7648-7652.
MLA Zhu, MQ,et al."Quantum chemical studies of mononuclear zinc species of hydration and hydrolysis".JOURNAL OF PHYSICAL CHEMISTRY A 109.33(2005):7648-7652.
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