论文部分内容阅读
4-甲基-6-羟基嘧啶与硝酸钴在乙醇溶液中反应,制得氢键连接的超分子配合物[Co(C_5H_6N_2O)_2(H_2O)_4]·(NO_3)_2.该化合物的结构已测定,晶体属于单斜晶系,空间群为C2/m,晶胞参数a=1.9853(4)nm,b=0.7601(15)nm,c=0.6539(13)nm,β=100.93(3)°,Z=2,最终偏离因子R=0.053.每一个结构单元中Co原子与两个4-甲基-6-羟基嘧啶和四个水分子配位,配位的水又通过氢键与硝酸根结合,同时嘧啶环上的羟基又与相邻结构单元中的嘧啶环上的未配位的N形成氢键,因而就形成了二维网状的超分子化合物.我们采用PM3半经验法计算表明配体4-甲基-6-羟基嘧啶中两个N原子的净电荷分布不同,因而配位能力不同,只有处在羟基邻位的N原子参与了配位.
4-methyl-6-hydroxypyrimidine was reacted with cobalt nitrate in ethanol to prepare a hydrogen-bonded supramolecular complex [Co (C_5H_6N_2O) _2 (H_2O) _4] · (NO_3) _2 The crystal belongs to the monoclinic system with the space group C2 / m. The cell parameters a = 1.9853 (4) nm, b = 0.7601 (15) nm, c = 0.6539 (13) nm and β = 100.93 , Z = 2, the final deviation factor R = 0.053. The Co atom in each structural unit is coordinated with two 4-methyl-6-hydroxypyrimidine and four water molecules, and the coordinated water is coordinated by hydrogen bond and nitrate , And the hydroxyl group on the pyrimidine ring is hydrogen bonded with the uncoordinated N on the pyrimidine ring in the adjacent structural unit, thus forming a two-dimensional network of supramolecular compounds.We calculated by PM3 semi-empirical method The ligands 4-methyl-6-hydroxypyrimidine two N atoms of the net charge distribution, and therefore different coordination ability, only in the hydroxyl ortho-N atoms participate in the coordination.