| 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 |
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| 引用本文： | 石土金,王栩,田志新,朱起鹤.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[J].高等学校化学学报,2004,25(1):124-127. |
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| 作者姓名： | 石土金 王栩 田志新 朱起鹤 |
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| 作者单位： | 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 |
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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.
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| 关 键 词： | 六氢吡啶 氢键 分子团簇 从头算 |
| 文章编号： | 0251-0790(2004)01-0124-04 |
| 收稿时间： | 2003-01-06 |
Ab initio Studies on the Structures of the Hydrogen-bond ClustersC5H10NH(NH3)n(n=1-3) |
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| SHI Tu-Jin,WANG Xu,TIAN Zhi-Xin,ZHU Qi-He.Ab initio Studies on the Structures of the Hydrogen-bond ClustersC5H10NH(NH3)n(n=1-3)[J].Chemical Research In Chinese Universities,2004,25(1):124-127. |
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| Authors: | SHI Tu-Jin WANG Xu TIAN Zhi-Xin ZHU Qi-He |
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| Institution: | SHI Tu-Jin,WANG Xu,TIAN Zhi-Xin,ZHU Qi-He+* |
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| 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. |
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| Keywords: | H-pyridine Hydrogen-bond Molecular clusters Ab initio |
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