六氢吡啶和氨形成的氢键团簇C_5H_(10)NH(NH_3)_n(n=1～3)结构的从头算研究  

Ab initio Studies on the Structures of the Hydrogen-bond Clusters C_5H_ (10)NH(NH_3)_n(n=1—3)

作　　者：石土金[1] 王栩[1] 田志新[1] 朱起鹤[1] 

机构地区：[1]中国科学院化学研究所分子科学中心

出　　处：《高等学校化学学报》2004年第1期124-127,共4页Chemical Journal of Chinese Universities

摘　　要：在 RHF/6 - 31G( d)水平下 ,对 C5 H10 NH( NH3) n( n=1～ 3)氢键团簇的平衡构型进行了从头算研究 ,优化得到各种可能的平衡构型 .C5 H10 N H( N H3)为线型氢键结构 ,而 C5 H10 N H( NH3) 2 为三元环结构 ,C5 H10 NH( NH3) 3为四元环结构 .在 MP2 /6 - 31G( d) //B3LYP/6 - 31G( d)水平下 ,对最稳定构型 C5 H10 NH( NH3) n( ) ( n=1～ 3)的分子轨道进行布居分析 ,并且对相应的占据轨道进行指认 .C5 H10 NH( NH3) n( )( n=1～ 3)垂直电离势的计算结果表明 ,形成氢键团簇后 ,分子的垂直电离势降低 .The equilibrium geometrical structures of hydrogen-bond clusters C 5H 10NH(NH 3) n(n=1—3) were studied by ab initio MO theory with RHF/6-31G(d) basis set level. The calculated results show that the most stable structures of C 5H 10NH(NH 3) n are one linear hydrogen-bonding, three-cyclic and four-cyclic structures for n=1, 2, 3, respectively. At MP2/6-31G(d)//B3LYP/6-31G(d) level, the MO population analysis of the most stable configurations C 5H 10NH(NH 3) n(Ⅰ)(n=1—3) has been employed, and the corresponding occupied molecular orbitals have been assigned. Their calculated vertical ionization potentials(P Ⅵ) show that the formation of hydrogen bonds causes the P Ⅵ values to decrease.

关 键 词：六氢吡啶 氨 氢键团簇 C5H10NH(NH3)n 从头算 杂环化合物 构型 

分 类 号：O626.32[理学—有机化学] O641.12[理学—化学]