二聚有机锡配合物[(n-Bu)_2Sn(H_2O)C_5H_3N(CO_2)_2]_2的合成、结构和量子化学研究

Synthesis,crystal structure and quantum chemistry of the organooxotin cluster [(n-Bu)_2Sn(H_2O)C_5H_3N(CO_2)_2]_2

吡啶-2,6-二甲酸与(n-Bu)2SnO反应合成标题化合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属四方晶系,空间群P42/n,晶胞参数:a=1.77103(6)nm,b=1.77103(6)nm,c=1.11717(7)nm,α=90°,β=90°,γ=90°,V=3.5041(3)nm3,Z=4,Dc=1.577g/cm3,μ(MoKα)=1.479mm-1,F(000)=1680andR1=0.0329,wR2=0.0852[对I>2σ(I)的衍射]和R1=0.0428,wR2=0.0937(对所有的衍射)。共收集12600个数据,其中独立衍射点3431个,可观察衍射[I>2σ(I)]点2723个用于结构精修。中心Sn原子形成七配位变形十面体,分子间通过氧原子的氢键作用形成三维网络结构。利用量子化学G98W软件,在Lanl2dz基组对化合物的稳定性、前沿分子轨道组成及能量进行研究。

The title complex, [（n-Bu）2Sn（H2O）C5H3N（CO2）2]2, has been synthesized by the reaction of （n-Bu）2SnO with pyridine-2,6-dicarboxylic acid and characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. It crystallizes in the tetragonal, space group P42/n with a=1.77103（6） nm, b=1.77103（6） nm, c=1. 11717（7）nm, α=90°, β=90°γ=90°V=3.5041（3） nms, Z=-4, Dc=1.577 g·cm^3,μ（MoKa）=1.479 mm^-1, F（000）=1680, and R1=0.0329, wR2=0.08521I〉2σ（I） observed reflections]and R1=0.0428, wR2=0.0937 （all reflections）. A total of 3431 unique reflections were collected, of which 2733 withI〉2σ（I） were observed. The crystal structure shows that the central Sn（1） atom is seven-coordinated to assume a distorted decahedral configuration. In crystal, the molecules are packed in the unit cell in three-dimensional network structure through the hydrogen bond. CCDC： 723528.