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二正丁基氧化锡和2-氯-3-吡啶甲酸反应,合成2-氯-3-吡啶甲酸二正丁基锡配合物{[n-Bu_2Sn (O_2CC_5H_3NCl]_2O}_2。经X-射线衍射法测定了晶体结构。晶体属三斜晶系,空间群P-1,晶体学参数α=1.17841 (9)nm,b=1.20811(9)nm,c=2.7460(2)nm,α=80.5330(10)°,β=84.1140(10)°,γ=64.2450 (10)°,Z=2,V=3.4709(5)nm~3,Dc=1.521 mg·m~(-3),μ(MoK_a) =1 628 mm~(-1),F(000) =1592,R_1= 0.0430,wR_2=0.1005。化合物是以Sn_2O_2构成的平面四元环为中心环的二聚体结构,锡原子均为五配位的畸变三角双锥形。用量子化学从头计算其结构,探讨配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。
Di-n-butyl tin oxide complex with 2-chloro-3-pyridinecarboxylic acid was synthesized by the reaction of di-n-butyltin oxide with 2-chloro-3-pyridinecarboxylic acid (9) nm, b = 1.20811 (9) nm, c = 2.7460 (2) nm, α = 80.5330 (10). The crystal structure of the crystal belongs to the triclinic system with space group P- ° = 84.1140 (10) °, γ = 64.2450 (10) °, Z = 2, V = 3.4709 (5) nm ~ 3, Dc = 1.521 mg · m -3, μ (MoK_a) = 1 628 mm -1, F (000) = 1592, R_1 = 0.0430, and wR_2 = 0.1005. The compounds are dimer structures centered on a planar quaternary ring composed of Sn_2O_2. The tin atoms are all pentacoordinated Distorted triangular biconvex.The quantum chemistry was used to calculate its structure ab initio and to investigate the stability of the complex, molecular orbital energies and some frontier molecular orbital compositional features.