四核有机锡化合物二{氧桥-二[对甲苯磺酰甘氨酸二丁基锡(Ⅳ)]}的合成及晶体结构和量子化学研究

Synthesis,crystal structure and quantum chemistry study of the tetranuclear organotin compound bis{oxo-bis[(N-p-tolylsulfonyl-glycinato)dibutyltin(Ⅳ)]}

利用二丁基氧化锡与对甲苯磺酰甘氨酸反应,合成了二聚体有机锡化合物{[n-Bu2Sn(tsglyO)]2O}2.CHCl3(tsglyO=对甲苯磺酰甘氨酸根)。用X-射线单晶衍射法测定了该化合物的晶体结构并用量子化学方法研究配合物的电子结构及分子轨道组成。结果表明:配合物属单斜晶系,P2/n空间群,晶胞参数为:a=1.401 6(13)nm,b=1.453 7(14)nm,c=2.233 3(2)nm,β=97.62(2),°Z=4,Mr=1 002.50,Dc=1.476 g/cm3,mμ=1.337 mm-1,F(000)=2 038,R1=0.043 7,wR2=0.096 6。化合物是以Sn2O2四面体为中心的,中心对称的二聚体结构,内外环锡均为五配位的畸变三角双锥构型。

Bis { oxo-bis [ （ N-p-tolylsulfonyl-glycinato ） dibutyltin （1V）]} was synthesized by the reaction of N-p-tolylsulfonylglycine with dibutyltin（ Ⅳ ） oxide.The compound has been characterized by elemental analysis, IR, 1HNMR and X-ray single crystal diffraction. It crystallized in a monoclinic system with space group P2/n .The crystal data were： a = 1.401 6（13） nm, b=1.453 7（14） nm, c =2.233 3（2） nm,β=97.62（2）°, Mr= 1 002.50,Z=4,Dc= 1.476 g/cm^3,mμ = 1.337 mm^-1, F（000） = 2 038, R1 = 0. 043 7, ωR2 = 0. 096 6. The compound was of a centro-symmetric dimer structure mode with a four-membered central endo-cyclic Sn2O2 unit in which the bridging oxygen atoms were tri-coordinated. All the tin atoms were five-coordinated with distorted trigonal bipyramid geometry. The quantum chemistry calculation on the title complex has been performed by means of G98W package with the Lanl2dz basis set.