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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。
The organotin complex [Ph3Sn (O2CC14H9) (MeOH)] 2 · MeOH was synthesized by the reaction of triphenyltin hydroxide with 9-anthracenecarboxylic acid in methanol. The results of IR, 1H and 13C-NMR, elemental analysis and X-ray Single crystal diffraction characterizes the structure. Crystal structure analysis shows that the tin atom in the complex is a five-coordinate distorted triangular double cone configuration. Crystal, the carbonyl oxygen of the complex molecule and the adjacent methanol oxygen, the two adjacent methanol oxygen form OH ... O hydrogen bonds respectively to form a one-dimensional S-shaped chain; the anthracene ring H and the other anthracene ring CH ... π role, further connected into a ladder-like structure. Two adjacent ladder chain, through the coordination of methanol methyl H and another chain C-H ... π role to expand into two-dimensional network. At room temperature, the complex has strong fluorescence emission at 460 nm (λex = 360 nm). Thermogravimetric analysis showed that the complex was stable below 240 ℃. The quantum chemistry G03W software was used to study the stability of complex, the frontier molecular orbital composition and energy of LANL2DZ group.