过渡金属硼酸盐K_7{(BO_3)Zn[B_(12)O_(18)(OH)_6]}·H_2O的合成与量子化学研究(英文)

Synthesis of Transitional Metal Borate K_7{(BO_3)Zn[B_(12)O_(18)(OH)_6]}·H_2O and Quantum Chemistry Study

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。

A new transitional metal borate K7{（BO3）Zn[B12O18（OH）6]}·H2O（1） has been synthesized under hydrothermal 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.