| 二正丁基锡对氨基苯乙酸酯配合物{[n-Bu2Sn(O2CCH2C6H4NH2-p)]2O}2的合成、结构及量子化学研究 | |
| Synthesis and Crystal Structure of Dialkyltin p-aminophenylacetate Compound {[n-Bu2Sn(O2CCH2C6H4NH2-p)]2O}2 | |
| 摘要: 二正丁基氧化锡和对氨基苯乙酸按1∶1反应，合成了二正丁基锡对氨基苯乙酸酯配合物{[n-Bu2Sn(O2CCH2C6H4NH2-p)]2O}2。经X-射线衍射方法测定了其晶体结构，结构属单斜晶系，空间群P21/n。配合物是以Sn2O2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。 | |
| 关键词: 二正丁基锡 对氨基苯乙酸 合成 晶体结构 从头计算 | |
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| Abstract: The dialkyltin p-aminophenylacetate complex {[n-Bu2Sn(O2CCH2C6H4NH2-p)]2O}2 was synthesized by the reaction of dialkyltin oxide with p-aminophenylacetic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic space group P21/n, with a=1.336 3(2) nm, b=1.168 5(2) nm, c=2.267 3(4) nm, β=93.391(3)°, Z=2, V=3.534 1(11) nm3, Dc=1.470 Mg·m-3, μ(Mo Kα)=1.451 mm-1, F(000)=1 592, R1=0.032 6, wR2=0.062 6. In the complex, the tin atoms are rendered five-coordination in a distorted tigonal bipyramidal structure, and the dimer structure is shaped by one Sn2O2 planar four-membered ring. The study on title complex has been performed with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex,the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 709272. | |
| Keywords: dialkyltin p-aminophenylacetic acid synthesis crystal structure ab initio method | |
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| 张复兴,王剑秋,邝代治,冯泳兰,许志锋,陈志敏,曾荣英.二正丁基锡对氨基苯乙酸酯配合物{[n-Bu2Sn(O2CCH2C6H4NH2-p)]2O}2的合成、结构及量子化学研究[J].无机化学学报,2009,25(2):213-217. | |
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