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Density Functional Study on Structures and Relative Stability of Gd(H2O)n3+(n=8,9)
Wei Xiao1, Qiong-qiong Xia1, Yong-fan Zhang2, Li-xin Ning1, Zhi-feng Cui1
1.Department of Physics, Anhui Normal University, Wuhu 241000, China;2.Department of Chemistry, Fuzhou University, Fuzhou 350002, China
Abstract:
Density functional theory calculations were performed to study the structures and relative stability of the gadolinium complexes, Gd(H2O)n3+ (n=8,9), in vacuo and in aqueous solution. The polarizable continuum model with various radii for the solute cavity was used to study the relative stability in aqueous solution. The calculated molecular geometries for n=8 and 9 obtained in vacuo are consistent with those observed in experiments. It was found that while the nona-aqua complex is favored in the gas phase, in aqueous solution the octa-aqua conformation is preferred. This result, independent of the types of cavities employed, is in agreement with the experimental observation. The reliability of the present calculation was also addressed by comparing the calculated and experimental free energy of hydration, which revealed that the UA0, UAHF, and UAKS cavities are most appropriate when only the first solvation shell is treated explicitly.
Key words:  Density functional theory, Gadolinium hydrate, Relative stability, Polarizable continuum model, Solute cavity
FundProject:
Density Functional Study on Structures and Relative Stability of Gd(H2O)n3+(n=8,9)
肖伟1, 夏琼琼1, 章永凡2, 宁利新*1, 崔执凤1
1.安徽师范大学物理系,芜湖241000;2.福州大学化学系,福州350002
摘要:
用密度泛函理论方法研究了气相和水溶液中Gd(H2O)n3+(n=8,9)化合物的结构和相对稳定性,其中水溶剂效应利用极化连续介质方法结合多种溶质空腔模型进行模拟.气相计算得到的化合物结构与实验观察结果一致.计算结果表明,在气相中9配位Gd(H2O)93+比8配位Gd(H2O)83+稳定,而在水溶液中稳定顺序刚好相反,这一结果不依赖于计算中采用的空腔模型种类,而且也与实验结果吻合.最后,通过采用各种空腔模型计算Gd3+的水合自由能,并与实验值比较,发现当化合物只包含第一层配位水分子时,UA0、UAHF及UAKS空腔模型最适合研究Gd3+在水溶液中的性质.
关键词:  密度泛函理论,钆基水化物,相对稳定性,极化连续模型,溶质空腔
DOI:10.1088/1674-0068/22/04/395-400
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