| 尿素与鸟嘌呤相互作用的DFT研究 |
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| 引用本文： | 于芳,王海军.尿素与鸟嘌呤相互作用的DFT研究[J].化学研究,2009,20(3):88-92,97. |
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| 作者姓名： | 于芳 王海军 |
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| 作者单位： | 江南大学,化学与材料工程学院,江苏,无锡,214122 |
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| 摘 要： | 采用B3LYP／6—311＋G^＋方法对鸟嘌呤-尿素复合物氢键相互作朋体系进行了研究，并对该复合物的几何构型及结合能（BSSE）进行了计算．此外，采用从静电势导出原子净电荷的chelpg方法分析了体系中的电荷转移和利用分子中的原子理论（AIM）方法对相互作用的本质进行了分析．结果一共得到五个稳定的复合物构型，其中A5是最稳定的，结合能为-73．95kJ／mol．
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| 关 键 词： | 鸟嘌呤 尿素 相互作用 AIM 密度泛函理论 |
DFT Investigation on Interactions of Guanine with Urea |
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| YU Fang,WANG Hai-jun.DFT Investigation on Interactions of Guanine with Urea[J].Chemical Research,2009,20(3):88-92,97. |
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| Authors: | YU Fang WANG Hai-jun |
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| Institution: | (School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, Jiangsu, China) |
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| Abstract: | The B3LYP method with 6-311+G* basis set is used on the guanine-urea hydrocarbons interaction systems.The optimization of geometries and interaction energies corrected by BSSE of the complexes between guanine and urea have been calculated.The analyses of chelpg charge distribution and the atoms in molecules theory(AIM) are used to analyze the nature of the interaction.Five conformers are obtained.Conformer A5,with calculated binding energy,-73.95 kJ/ mol,is the most stable one. |
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| Keywords: | AIM guanine urea interaction AIM density function theory |
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