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对氰基氯化苄与锡粉在含水甲苯中反应,直接合成了标题化合物,经元素分析、~1HNMR、IR和X-线衍射表征分子结构,该化合物晶体学参数:单斜晶系,空间群P2_1/c,a=1.56495(7)nm,b=0.95703(4)nm,c=2.58692(12)nm,β=104.579(3)°,Z=4,V=3.7497(3)nm~3,D_c=1.686Mg·m~(-3),μ(MoK_a)1.664mm~(-1),F(000)=1888,R=0.0424,wR=0.1003;中心原子呈五配位三角双锥构型。利用量子化学G03W程序,在Lan12dz基组,对化合物的稳定性、分子轨道能量、原子净电荷布居及前沿分子轨道组成进行了研究;结果表明:化合物结构分析与量子化学计算结果一致,量化计算的方法可为有机锡化合物的设计和分子组装提供参考。
The title compound was directly synthesized by the reaction of cyanobenzyl chloride with tin powder in aqueous toluene. The molecular structure was characterized by elemental analysis, ~ 1HNMR, IR and X-ray diffraction. The crystallographic parameters of the compound were monoclinic, space Group P2_1 / c, a = 1.56495 (7) nm, b = 0.95703 (4) nm, c = 2.58692 (12) nm, β = 104.579 (3) °, Z = 4 and V = 3.7497 , D_c = 1.686Mg · m -3, μ (MoK_a) 1.664mm -1, F (000) = 1888, R = 0.0424, wR = 0.1003. type. The quantum chemical G03W program was used to study the stability of the compounds, the molecular orbital energy, the net atomic charge population and the frontier molecular orbital composition in the Lan12dz basis set. The results show that the structural analysis of the compounds is consistent with the quantum chemistry calculations, The method can provide reference for the design and molecular assembly of organotin compounds.