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烟酰胺 (NA)与苦味酸钴 [Co(Pic) 2 ·4H2 O]在乙醇水混合液中反应 ,制得氢键连接的有机复合物单晶 ,该晶体属单钭晶系 ,空间群为P 1,晶胞参数为a =0 .7810 (1)nm ,b =2 .5 0 79(4)nm ,c =0 .8138(2 )nm ,β =118.4 1(10 )° ,V =1.396 8(4)nm3,Z =4 ,Dc =1.6 70g cm3,F(0 0 0 ) =72 0。运用Gaussian 98量子化学程序包 ,对该化合物进行从头算研究 ,探讨了化合物的各原子净电荷分布、稳定性、一些前沿的分子轨道能量和组成特征 ,并对分子识别、分子间和分子内交互作用进行了讨论。
Nicotinic acid amide (NA) and picric acid cobalt [Co (Pic) 2 · 4H2O] are reacted in ethanol-water mixture to form hydrogen-bonded organic complex single crystal which belongs to a monoclinic system with a space group of P 1, the unit cell parameters were a = 0.7810 (1) nm, b = 2.5909 nm, c = 0.38138 nm, β = 118.4 1 (10) °, V = 1.396 8 (4) nm3, Z = 4, Dc = 1.670 g cm3, F (0 0 0) = 72 0. The ab initio study of this compound is carried out by using the Gaussian 98 quantum chemistry package. The net charge distribution, stability, molecular orbital energies and compositional features of each atom of the compound are also discussed. Molecular recognition, intermolecular and intramolecular interactions The role was discussed.