有机锡氧簇合物｛[(n-Bu)_2Sn(o-I-C_6H_4CO_2)]_2O｝_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(o-I-C_6H_4CO_2)]_2O}_2

以邻碘苯甲酸与(n-Bu)2SnO反应,合成了二[氧合-二(邻碘苯甲酸二正丁基锡)],经IR、1 HNMR、13 C NMR、元素分析和X-射线单晶衍射表征结构,配合物属单斜晶系,空间群P21/c,晶体学参数:a=1.314 95(7)nm,b=1.148 79(6)nm,c=2.641 19(13)nm,β=113.430(3)°,Z=4,V=3.660 8(3)nm3,Dc=1.770mg.m-3,μ(MoKα)=3.083mm-1,F(000)=1 880,R=0.056 2,wR=0.142。中心锡原子为五配位畸变三角双锥构型。利用量子化学G03W软件,在Lanl2dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。

A novel organooxotin complex of {[（n-Bu）2Sn（o-I-C6H4CO2）]2O}2 has been synthesized by the reaction of n-Bu2 SnO with o-iodobenzoic acid and characterized by IR,1 H NMR, 13C NMR and elemental analysis. The crystal structure has been determined by X ray diffraction. The crystal of compound belongs to monoclinic system, space group P21/c, with a=1.31495（7）nm,b=1.14879（6）,c=2.64119（13）nm,β=11.430（3）°,Z=4,V=3.6608（3）nm3,Dc=1.770mg·m^-3,μ（MoKa）=3.083mm^-1,F（000）=1880,R=0.0562,ωR=0.142.The crystal structure shows that the central tin atoms are five coordinated trigonal bipyramid configuration. The stabilities, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complex have been investigated with the aid of G03W software.