三苯基锡9-蒽甲酸酯的合成、表征、荧光、热稳定性及量子化学研究（英文）

Synthesis, Characterization, Fluorescence, Thermal Property and Quantum Chemistry of Triphenyltin 9-Anthroicarboxylate

在甲醇中三苯基氢氧化锡与9-蒽甲酸反应,合成了有机锡配合物[Ph3Sn(O2CC14H9)(MeOH)]2·MeOH,经IR、1H和13C-NMR、元素分析及X-射线单晶衍射表征结构。晶体结构分析表明:配合物中心锡原子为五配位畸变三角双锥构型。晶体中,配合物分子的羰基氧与近邻的甲醇氧、两相邻的甲醇氧间分别形成O-H…O氢键,组成一维S形链;经链内蒽环H与另一蒽环的C-H…π作用,进一步连接成梯状结构。两相邻梯状链间,通过配位甲醇的甲基H与另链苯环发生C-H…π作用扩展成二维网状。室温下,配合物在460 nm处有较强的荧光发射(λex=360 nm)。热重分析表明,配合物在240℃以下能稳定存在。利用量子化学G03W软件,在LANL2DZ基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。

A new organotin complex [Ph3Sn（O2CC14Hg）（CH30H）]2·CH30H has been synthesized by the reaction of triphenyhin hydroxide with 9-anthroic acid in methanol. It was characterized by IR, 1H and 13C NMR, elemental analysis and X-ray crystal diffraction. Crystal structure shows a distorted trigonal bipyramidal configuration with five-coordination for the central tin atom. In the crystal, O-H... O hydrogen-bond interactions exist between the methanol 0 atom and the earbonyl 0 atom in an adjacent complex molecule, and between the neighboring methanol 0 atoms, resulting in the formation of a 1D S-shaped chain. Due to the C-H.π interactions between anthryl-H and anthracene ring, the obtained chain is further linked to form 1D ladderlike structure. Finally, a 2D network has been generated by the C-H-..π interactions between methyl-H and benzene ring in the neighbouring 1D ladderlike chains. Fluorescence spectra of the complex reveals a strong emission band at 460 nm when excited with 360 nm radiation at room temperature. Thermogravimetric analysis shows that the complex is stable up to 240 ℃. The stability of the complex, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated at LANL2DZ level with G03W software. CCDC： 899826.