作　　者： ; ; ; ; ; ;

机构地区： 广西师范大学化学化工学院生物无机化学研究所

出　　处： 《合成化学》 2003年第2期128-133,共6页

摘　　要： 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。 Composite organic compound NAH +·Pic - have been synthesized and characterized by elemental analysis and IR spectroscopy. The structure is determined by single crystal diffraction analysis: monoclinic, space group P 1, a=0.7810(1)nm,b=2.5079(4)nm,c=0.8138(2)nm,β=118.41(10)°,V=1.3968(4)nm 3,Z=4,Dc=1.670g/cm 3,F(000)=720. The interaction of intromolecules(especially, the hydrogen bonds interaction) and intramolecules is discussed. The neat charges by every atomic in HF method using STO 3G basisset is calculated. Every NAH +·Pic - unit forms four hydrogen bonds(of two types:O H...O and N H...O) leading to the three dimensional network structure. A structural units have been performed for abinitio calculation, applying Gaussian 98 software package using STO 3G basis set. The stabilities of compound, the energies of the molecular orbitals, the population resularities of the atomic net charges, the atomic mulliken bond orders and the composition characteristics of some frontier molecular orbitals have been discussed. Some results obtained may be useful as theoretical references the molecular assembly analysis etc.

关 键 词： 非共价型弱作用 有机复合物 合成 结构 量子化学 烟酰胺 苦味酸钴 氢键 从头算

领　　域： [理学] [理学] [理学] [理学]