| 二正丁基锡邻甲基水杨酸酯配合物的合成、结构及量子化学研究 | |
| Synthesis, Crystal Structure and Quantum Chemistry of the Dialkyltin o-Methylsalicytate | |
| 摘要: 二正丁基氧化锡和邻甲基水杨酸按物质的量比1∶1反应，合成了二正丁基锡邻甲基水杨酸酯配合物{[n-Bu2Sn(O2CC6H3OHCH3)]2O}2。经X-射线衍射方法测定了其晶体结构，配合物属单斜晶系，空间群为P21/c，晶体学参数a=2.436 89(10) nm，b=1.909 58(8) nm，c=1.632 04(7) nm，β=107.467 0(10)°，V=7.244 4(5) nm3，Z=4，Dc=1.438 g·cm-3，μ(Mo Kα)=14.19 cm-1，F(000)=3 184，R1=0.034 7，wR2=0.084 7。晶体中每一个结构基元包含了2个结构相同而空间取向不同的以Sn2O2构成的平面四元环为中心环的双核结构分子，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、分子轨道能量以及部分前沿分子轨道的组成特征。 | |
| 关键词: 二正丁基锡邻甲基水杨酸酯 合成 晶体结构 从头计算 | |
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| Abstract: The dialkyltin o-methylsalicytate compound {[n-Bu2Sn(O2CC10H9)]2O}2 was synthesized. Its structure has been determined by X-ray single crystal diffraction. The crystal belongs to monoclinic with space group P21/c, a=2.436 89(10) nm, b=1.909 58(8) nm, c=1.632 04(7) nm, β=107.467 0(10)°, V=7.244 4(5) nm3, Z=4, Dc=1.438 g·cm-3, μ(Mo Kα)=14.19 cm-1, F(000)=3 184, R1=0.034 7, wR2=0.084 7. In the complex, the tin atoms are rendered five-coordination in a distorted tigonal bipyram idalstructure, and the dimer structure is shaped by one Sn2O2 planar. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking RHF/CEP-31G basis set. The stabilities of the complex, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 838338. | |
| Keywords: dialkyltin o-methylsalicytate 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,庾江喜.二正丁基锡邻甲基水杨酸酯配合物的合成、结构及量子化学研究[J].无机化学学报,2012,28(6):1195-1199. | |
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