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氧化双(三正丁基锡)与3-羟基吡啶-2-甲酸反应,合成三丁基锡3-羟基吡啶-2-甲酸酯化合物,经X-射线衍射确定了化合物的晶体结构,化合物为三斜晶系,P1-空间群,晶胞数据:a=1.054 69(19)nm,b=1.083 55(19)nm,c=1.911 0(3)nm,β=100.547(7)°。分子结构的中心锡与配基原子形成五配位变形三角双锥,羧基氧原子与Sn原子相互桥联,构成一维链状超分子结构,两相邻链之间,通过吡啶上的3-位羟基氧、4位吡啶氢原子交叉形成氢键作用构成二维网状结构。Sn2-C单键旋转在一定范围受阻,Sn2-C单键旋转的起始(α=0)构象处于低能状态,表明化合物的二维网层状为稳定结构。并在HF/Lanl2dz水平对化合物的前沿轨道组成、稳定性和原子电荷布居进行讨论。
Oxidation of bis (tri-n-butyltin) with 3-hydroxypyridine-2-carboxylic acid to synthesize tributyltin 3-hydroxypyridine-2-carboxylate compound. The crystal structure of the compound was confirmed by X-ray diffraction. A = 1.054 69 (19) nm, b = 1.083 55 (19) nm, c = 1.911 0 (3) nm, β = 100.547 (7) °. The center tin of the molecular structure and the ligand atoms form a five-coordinate distorted triangular double cone. The carboxyl oxygen atoms and the Sn atoms are bridged together to form a one-dimensional chain supramolecular structure. The two adjacent chains are connected to each other through the 3- Hydroxyl oxygen, four hydrogen atoms of pyridine cross-hydrogen bond formation of two-dimensional network structure. Sn2-C single bond rotation in a certain range of obstruction, Sn2-C single bond rotation (α = 0) conformation at a low energy state, indicating that the compound two-dimensional network layer is a stable structure. The frontier orbital composition, stability and atomic charge population of the compounds are discussed at the HF / Lan12dz level.