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丁基三氯化锡与1,10-邻菲罗啉反应,合成了标题配合物,经元素分析、~1H NMR和IR表征,通过X射线衍射方法测定了化合物的晶体结构。该化合物晶体学参数:三斜晶系,空间群为P1,晶胞参数:a=0.67605(6)mm,b=0.93673(9)nm,c=1.37116(13)nm,Z=2,V=0.86474(14)nm~3,D_c=1.766 g·cm~(-3),μ(MoK_α)=1.938mm~(-1),F(000)=456,R_1=0.0366,wR_2=0.0818;中心锡原子呈六配位畸变八面体构型。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。
Butyl tin trichloride and 1,10-phenanthroline, the title complex was synthesized. The crystal structure of the compound was determined by elemental analysis, 1H NMR and IR. The crystal structure of the compound was determined by X-ray diffraction. The crystallographic parameters of the compound are as follows: triclinic system with space group P1 and unit cell parameters a = 0.67605 (6) mm, b = 0.93673 (9) nm, c = 1.37116 (13) nm, 0.86474 (14) nm ~ 3, D_c = 1.766 g · cm -3, MoK_α = 1.938mm -1, F 000 = 456, R_1 = 0.0366, wR_2 = Atomic six hexagonal distortion octahedral configuration. The quantum chemistry G98W software was used to study the stability of the compound, frontier molecular orbital composition and energy in the Lanl2dz group.