| Synthesis and Crystal Structure of Novel Mixed-metal Alkoxide Clusters of Ytterbium and Sodium: Yb4O4（OiPr）16Na12 |
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| 作者姓名： | 王辉 盛鸿婷 冯燕 史建华 何森 盛含晶 张勇 沈琪 |
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| 作者单位： | School of Chemistry and Chemical Engineering & Key Laboratory of Environment-friendly Polymer Materials of Anhui Province,Anhui University;Key Laboratory of Organic Synthesis of Jiangsu Province,School of Chemistry and Chemical Engineering,Dushu Lake Campus,Suzhou University |
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| 基金项目： | Supported by the National Natural Science Foundation of China(No.20902001 and 21102001);the Natural Science Foundation of Anhui Province(No.090416220);the 211 Project of Anhui University |
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| 摘 要： | The mixed-metal cluster Yb4O4(OiPr)16Na12 has been synthesized and structurally determined by IR, elemental analysis, and single-crystal X-ray diffraction. The crystal belongs to the cubic system, space group P23 with a = b = c = 13.9788(3), V = 2731.55(10)3 , Z = 1, Dc = 1.202 g/cm 3 , Mr = 1977.42, = 3.480 mm-1 , F(000) = 972, the final R = 0.0288 and wR = 0.1511 for 1677 observed reflections with Ⅰ > 2σ(Ⅰ). X-ray analysis reveals that Yb4O4 (OiPr)16Na12 is centrosym-metric and the structure contains four ytterbium metals and twelve sodium metals, and each ytterbium atom is coordinated by six oxygen atoms. In addition, an ancillary computational analysis of the optimized molecular unit was provided. The large energy gap (3.31 eV) between HOMO and LUMO indicates that the structure framework is particularly stable.
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| 关 键 词： | mixed-metal cluster ytterbium alkoxide crystal structure computational analysis |
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