论文部分内容阅读
二正丁基氧化锡和2-萘甲酸按物质的量比1:1,通过微波固相合成法合成了二正丁基锡2-萘甲酸酯配合物{[n-Bu_2Sn(O_2CC_(10)H_9)]_2O}_2。经X-射线衍射方法测定了其晶体结构,配合物属三斜晶系,空间群为π,晶体学参数a=1.19564(7)nm,b=1.26634(7)nm,c=1.42679(9)nm,α=79.7120(10),β=69.0330(10)°,γ=72.1050(10)°,V=1.9146(2)nm~3,Z=1,D_c=1.430g/cm~3,μ(MoK_a)=13.42 cm~(-1),F(000)=836,R_1=0.0426,wR_2=0.1189。配合物是以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构型。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。通过循环伏安法研究了其电化学性质。
Di-n-butyl tin oxide and 2-naphthoic acid were synthesized by microwave solid-phase synthesis at a molar ratio of 1: 1. The complex of n-butyltin 2naphthoate {[n-Bu_2Sn (O_2CC_ (10) H_9 )] _ 2O} _2. Its crystal structure was determined by X-ray diffraction. The complex belongs to the triclinic system with space group π. The crystallographic parameters a = 1.19564 (7) nm, b = 1.26634 (7) nm, c = 1.42679 (9) nm = 3, Z = 1, D_c = 1.430 g / cm ~ 3, μ (theta] = 79.7120 (10) MoK_a = 13.42 cm -1, F (000) = 836, R_1 = 0.0426, wR_2 = 0.1189. The complex is a dimeric structure centered on a planar quaternary ring composed of Sn_2O_2, and the tin atoms are all five-coordinated distorted triangular double cones. Quantum chemical ab initio calculations were performed on the structure of the complexes, and the stability of the complexes, molecular orbital energies, and some frontier molecular orbital compositional characteristics were discussed. The electrochemical properties were studied by cyclic voltammetry.