| 过渡金属硼酸盐K7{(BO3)Zn[B12O18(OH)6]}·H2O的合成与量子化学研究(英文) |
| Synthesis of Transitional Metal Borate K7{(BO3)Zn[B12O18(OH)6]}·H2O and Quantum Chemistry Study |
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| 摘要: 通过水热的方法合成了一例新的过渡金属硼酸盐K7{(BO3)Zn[B12O18(OH)6]}·H2O (1)，并对其进行了红外，热重，能谱以及X-射线单晶衍射和粉末衍射分析。晶体学测试结果表明，化合物1属于正交晶系，Pmn21空间群，晶胞参数a=1.236 51(4) nm，b=0.909 61(3) nm，c=1.304 05(5) nm，V=1.466 72(9) nm3，Z=2，R1=0.049 7，wR2=0.146 8。对{(BO3)Zn[B12O18(OH)6]}7-阴离子簇的量化分析显示此簇中的端基BO3基团对前线分子轨道的贡献最大。除端O原子外，BO3端基的原子电荷较其它B和O原子电荷低。 |
| 关键词: 过渡金属 硼酸盐 聚阴离子簇 量子化学 |
| 基金项目: |
| Abstract: A new transitional metal borate K7{(BO3)Zn[B12O18(OH)6]}·H2O (1) has been synthesized under hydro-thermal conditions and characterized by means of IR spectrum, TG, EDS single X-ray and PXRD diffraction. The X-ray crystallography indicates 1 crystallizes in a orthorhombic lattice, Pmn21 space group, with a=1.236 51(4) nm, b=0.909 61(3) nm, c=1.304 05(5) nm, V=1.466 72(9) nm3, Z=2, R1=0.049 7, wR2=0.146 8. Quantum chemistry calculation discovers the terminal BO3 group has a major contribution to the frontier molecular orbitals (FMOs) of the {(BO3)Zn[B12O18(OH)6]}7- cluster. The atom charges in the terminal BO3 group are lower than that of the other B and O atoms, except for the terminal O atom in the BO3 group. ICSD: 424019. |
| Keywords: transitional metal borate polyanion cluster quantum chemistry |
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| 摘要点击次数: 1949 |
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| 荣 成,蒋 疆,李清禄.过渡金属硼酸盐K7{(BO3)Zn[B12O18(OH)6]}·H2O的合成与量子化学研究(英文)[J].无机化学学报,2012,28(10):2217-2222. |
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