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通过吡啶-3-甲酸与双三苄基氧化锡反应,合成三苄基锡吡啶-3-羧酸酯。经IR、~1H NMR和元素分析表征。并用X-射线单晶衍射仪测定其晶体结构,属单斜晶系,空间群P2(1)/c,晶胞参数为:a=1.06160(7)nm,b=1.46940(10)nm,c=1.60558(11)nm,β=106.4830(10)°,Z=4,V=2.401.6(3)nm~3,Dc=1.422 g·cm~(-3),F(000)=1 040,μ(Mo Kα)=1.086 mm~(-1)。R_1=0.0247,ωR_2=0.0544。中心锡原子与周围原子形成五配位三角双锥结构,N与Sn之间的弱作用形成一维链配聚合物。经分子结构的量子化学计算,探讨化合物的稳定性、分子轨道能量、原子净电荷布居规律以及一些前沿分子轨道的组成特征。
The tribenzyl tin pyridine-3-carboxylate was synthesized by the reaction of pyridine-3-carboxylic acid with bis-benzylbenzyl tin oxide. Characterized by IR, ~ 1H NMR and elemental analysis. Its crystal structure was determined by X-ray single crystal diffractometer. It belongs to monoclinic system with space group P2 (1) / c. The unit cell parameters are: a = 1.06160 (7) nm, b = 1.46940 = 1.60558 (11) nm, β = 106.4830 (10) °, Z = 4, V = 2.401.6 (3) nm ~ 3, Dc = 1.422 g · cm -3, F (000) = 1 040 , μ (Mo Kα) = 1.086 mm -1. R_1 = 0.0247, ωR_2 = 0.0544. The central tin atom forms a five-coordinate triangular double-cone structure with the surrounding atoms, and the weak interaction between N and Sn forms a one-dimensional chain with a polymer. Based on the quantum chemical calculation of the molecular structure, the stability of the compound, the molecular orbital energy, the law of the atomic net charge and the composition of some frontier molecular orbitals are discussed.