| 稀有气体原子插入N—H和O—H键的理论研究 |
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| 引用本文： | 杨丽娟,王西熙,孟令鹏.稀有气体原子插入N—H和O—H键的理论研究[J].河北师范大学学报(自然科学版),2012,36(2):165-171. |
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| 作者姓名： | 杨丽娟 王西熙 孟令鹏 |
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| 作者单位： | 1. 华北电力大学环境科学与工程学院,河北保定,071003
2. 河北师范大学计算量子化学研究所,河北石家庄,050024 |
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| 基金项目： | 国家自然科学基金(20771033);河北省自然科学基金(B2010000371);华北电力大学青年教师科研基金(200811033),华北电力大学中央高校基本科研业务费专项资金(11ML64) |
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| 摘 要： | 采用B3LYP方法在6-311++G**基组(Ar,Kr,Xe采用DZVP基组)水平上对稀有气体原子X(X=Ar,Kr,Xe)插入咪唑、吡咯、吡唑中的N—H键进行了量子化学理论研究.优化得到了9种稳定的含稀有气体原子的化合物;插入稀有气体原子后体系的能量升高了398.11~815.02 kJ/mol,且新形成的H—X键强度与正常氢键相当,X—N化学键强度比正常氢键略弱,因此引入X原子后的产物热稳定性较差.电子密度拓扑研究表明:N—H键插入X原子后,激活了咪唑、吡咯、吡唑杂环官能团上的反应活性.
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| 关 键 词： | 稀有气体化合物 几何构型 电子密度拓扑 反应活性 |
Theoretical Investigation of Rare-gas Atom Inserting into N-H and O-H Bonds |
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| YANG Lijuan
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WANG Xixi
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MENG Lingpeng.Theoretical Investigation of Rare-gas Atom Inserting into N-H and O-H Bonds[J].Journal of Hebei Normal University,2012,36(2):165-171. |
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| Authors: | YANG Lijuan WANG Xixi MENG Lingpeng |
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| Institution: | 1.College of Environmental Science and Engineering,North China Electric Power University,Hebei Baoding 071003,China;2.Insititue of Quantum Chemistry,Hebei Normal University,Hebei Shijiazhuang 050024,China) |
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| Abstract: | Rare-gas containing compounds from X(X=Ar,Kr,Xe) inserting into N—H bond of imidazole,pyrrole,pyrazole were investigated at B3LYP/6-311++G(d,p)(DZVP basis sets for Ar,Kr and Xe) level.9 stable rare-gas containing compounds were optimized.The relative energies of 9 stable rare-gas containing compounds are increased by 398.11～815.02 kJ/mol.The new forming H—X bond is as strong as a normal hydrogen bond and N—X bond is something weaker than a normal hydrogen bond,so the products are of low thermostability.The electron density topological studies show that the reaction activity of imidazole,pyrrolea and pyrazole rings are reinforced. |
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| Keywords: | rare-gas containing compounds geometries electron density topological reaction activity |
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