高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (1): 124.

• 研究论文 • 上一篇    下一篇

六氢吡啶和氨形成的氢键团簇C5H10NH(NH3)n(n=1～3)结构的从头算研究

石土金, 王栩, 田志新, 朱起鹤   

  1. 中国科学院化学研究所分子科学中心, 分子反应动力学国家重点实验室, 北京 100080
  • 收稿日期:2003-01-06 出版日期:2004-01-24 发布日期:2004-01-24
  • 通讯作者: 朱起鹤(1924年出生),男,博士,研究员,博士生导师,中国科学院院士,从事分子反应动力学研究.E-mail:qhzhu@mrdlab.icas.ac.cn E-mail:qhzhu@mrdlab.icas.ac.cn

Ab initio Studies on the Structures of the Hydrogen-bond Clusters C5H10NH(NH3)n(n=1—3)

SHI Tu-Jin, WANG Xu, TIAN Zhi-Xin, ZHU Qi-He   

  1. State Key Laboratory of Molecular Reaction Dynamics, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2003-01-06 Online:2004-01-24 Published:2004-01-24

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摘要： 在RHF/6-31G(d)水平下,对C5H10NH(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.C5H10NH(NH3)为线型氢键结构,而C5H10NH(NH3)2为三元环结构,C5H10NH(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C5H10NH(NH3)n(Ⅰ)(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.C5H10NH(NH3)n(Ⅰ)(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.

关键词: 六氢吡啶, 氢键, 分子团簇, 从头算

Abstract: The equilibrium geometrical structures of hydrogen-bond clusters C5H10NH(NH3)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 C5H10NH(NH3)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 C5H10NH(NH3)n(Ⅰ)(n=1—3) has been employed, and the corresponding occupied molecular orbitals have been assigned. Their calculated vertical ionization potentials(PⅥ) show that the formation of hydrogen bonds causes the PⅥ values to decrease.

Key words: H-pyridine, Hydrogen-bond, Molecular clusters, Ab initio

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