| 系列醇胺类分子构象和分子内氢键研究 |
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| 引用本文： | 杨聚宝,王克栋. 系列醇胺类分子构象和分子内氢键研究[J]. 河南师范大学学报(自然科学版), 2013, 41(1): 68-71 |
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| 作者姓名： | 杨聚宝 王克栋 |
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| 作者单位： | 河南师范大学物理与信息工程学院,河南新乡,453007 |
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| 基金项目： | 河南省教育厅自然科学研究计划项目(2011A140015) |
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| 摘 要： | 系列醇胺类分子内可能存在的所有稳定构象和分子内氢键:得出该系列分子中分子内氢键对各构象的稳定性有着实质性的影响,含有O-H…N型氢键的构象最稳定;含有其它类型的氢键,如N-H…O或者C-H…O,稳定性次之,不含有氢键的构象最不稳定;并且含有的O-H…N型氢键导致构象第一电离能值的增加,解释了系列醇胺类分子光电子能谱第一电离谱带随着温度升高而移动的现象.并且发现当胺基上面的氢被甲基化时,表现出强烈的甲基取代效应.
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| 关 键 词： | 醇胺类分子 构象 分子内氢键 电离能 |
Conformations and Intramolecular Hydrogen Bonds of a Series of Amino-alcohols |
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| YANG Jubao , WANG Kedong. Conformations and Intramolecular Hydrogen Bonds of a Series of Amino-alcohols[J]. Journal of Henan Normal University(Natural Science), 2013, 41(1): 68-71 |
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| Authors: | YANG Jubao WANG Kedong |
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| Affiliation: | (College of Physics and Information Engineering,Henan Normal University,Xinxiang 453007,China) |
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| Abstract: | This paper discusses all the possible conformations and intramolecular hydrogen bonds of a series of amino-alcohols.The intramolecular hydrogen bonds have a substantial effect on the conformational stability of them.The most stable conformers is characterized by an OH…N intramolecular HB,and the next stable conformers by NH…O HB,while the less stable ones are those without HB.The strong intramolecular HB OH…N leading to the significantly lowered energy levels of the occupied lone-pair molecular orbitals were founded.And the temperature dependence of photoelectron spectra(PES) is interpreted |
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| Keywords: | amino-alcohols conformers intramolecular hydrogen bonds ionization energies |
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