【摘要】 以三环己基氢氧化锡与茶碱??7??乙酸（tpH）按物质的量之比1∶1混合，用乙醇溶剂热法合成了水合三环己基锡茶碱??7??乙酸配合物[Sn(C₆H₁₁)₃（tp）（H₂O）]。运用元素分析、红外光谱、核磁共振谱(¹H、¹³C)和粉末X射线衍射对配合物进行了表征，经单晶X射线衍射方法测定了配合物的晶体结构，配合物属正交晶系，空间群为Iba2，中心锡原子为五配位三角双锥构型。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。研究了配合物的热稳定性、电化学性质和体外抗癌活性。更多还原

【Abstract】 The hydrated tricyclohexyltin theophylline??7??acetic acid（tpH） complex [Sn(C₆H₁₁)₃（tp）（H₂O）] was synthe??sized via an ethanol solvothermal method using tricyclohexyltin hydroxide and tpH in a 1∶1 molar ratio. The com??plex was characterized by IR,¹H(¹³C) NMR, elemental analysis, and powder X??ray diffraction, and the crystal struc??ture was determined by single??crystal X??ray diffraction. The crystal belongs to the orthorhombic system with space group Iba2, and the central tin atom is in a five??coordinated trigonal bipyramidal configuration. Quantum chemistry ab initio calculations were performed to investigate the stability, molecular orbital energy, and frontier molecular orbit??al characteristics of the complex. Additionally, its thermal stability, electrochemical properties, and in vitro antican??cer activity were evaluated. CCDC: 2380308.更多还原