| 半胱氨酸阴离子与咪唑阳离子间相互作用的理论研究 |
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| 引用本文： | 吴阳,张甜甜,李静蕊.半胱氨酸阴离子与咪唑阳离子间相互作用的理论研究[J].化学学报,2009,67(16):1851-1858. |
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| 作者姓名： | 吴阳 张甜甜 李静蕊 |
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| 作者单位： | (辽宁大学化学院 沈阳 110036) |
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| 基金项目： | 国家自然科学基金(No20703021);;辽宁省创新团队基金(No2008T074)资金项目 |
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| 摘 要： | 采用密度泛函理论在B3LYP/6-311＋G(d,p)水平上对1-乙基-3-甲基咪唑阳离子和半胱氨酸阴离子形成的气态阴阳离子对(Emim]Cys])进行理论研究. 通过几何结构优化以及频率分析得到势能面上7个稳定的离子对构型. 计算结果表明Emim]＋和Cys]－之间存在较强的氢键相互作用, 其稳定化能主要来源于Cys]－中羰基O的孤对电子lp(O) 和Emim]＋中C—H反键轨道 s*(C—H) 之间的相互作用, lp(O)®s*(C—H). Emim]Cys]_S1是最稳定的离子对构型, 考虑BSSE的相互作用能为－387.66 kJ/mol. 从NPA和NBO分析以及AIM (Atoms in Molecules)计算等方面阐述了半胱氨酸阴离子与咪唑阳离子之间氢键相互作用的本质, 并初步探讨了阴阳离子对相互作用对氨基酸离子液体性质的影响.
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| 关 键 词： | 氨基酸离子液体 1-乙基-3-甲基咪唑半胱氨酸离子液体 氢键 自然布居分析(NPA) 自然键轨道分析(NBO) 分子中的原子理论(AIM) 红外光谱 |
| 收稿时间： | 2008-12-12 |
| 修稿时间： | 2009-3-9 |
A Theoretical Investigation of Interaction between 1-Ethyl-3-methyl- imidazolium Cation and Cysteine Anion |
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| Wu Yang,Zhang Tiantian,Li Jingrui.A Theoretical Investigation of Interaction between 1-Ethyl-3-methyl- imidazolium Cation and Cysteine Anion[J].Acta Chimica Sinica,2009,67(16):1851-1858. |
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| Authors: | Wu Yang Zhang Tiantian Li Jingrui |
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| Institution: | (College of Chemistry, Liaoning University, Shenyang 110036) |
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| Abstract: | The interaction mechanisms between the cation and anion in 1-ethyl-3-methyl-imidazolium cysteine ionic liquids Emim]Cys] were investigated at the B3LYP/6-311+G(d,p) level. Seven isomers of Emim]Cys] were optimized, and their vibrational frequencies were calculated to verify the stationary structures. The optimized structures, energies and natural population analysis (NPA) were presented and analyzed in terms of their possible correlation with the interaction energies and the H-bond separations. Theoreti... |
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| Keywords: | amino acid ionic liquid [Emim][Cys] H-bond natural population analysis (NPA) natural bond orbital (NBO) atoms in molecules (AIM) IR spectra |
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