| Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations简 |
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| 基金项目： | This work was supported by the Natural Science Foundation of China (Nos. 21306070 and 20966003), and the Science & Technology Programs of Education Department of Jiangxi Province (No. GJJ12191). The authors are very grateful to Professor Shuhua Li (Nanjing University) for providing access to the supercomputers at Institute of Theoretical and Computational Chemistry, Nanjing University, China. |
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| 摘 要： | The infrared(IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization(EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I–III modes.
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| 关 键 词： | N-甲基乙酰胺 红外光谱 质量管理 计算 分子动力学模拟 B3LYP 水 溶剂效应 |
| 收稿时间： | 2013-07-09 |
| 修稿时间： | 2013-09-05 |
Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations |
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| Zhen Yang,Hao Lin,Tian Gui,Rong-Fei Zhou,Xiang-Shu Chen. Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations[J]. Chinese Chemical Letters, 2014, 25(1): 107-110. DOI: 10.1016/j.cclet.2013.09.009 |
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| Authors: | Zhen Yang Hao Lin Tian Gui Rong-Fei Zhou Xiang-Shu Chen |
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| Affiliation: | College of Chemistry and Chemical Engineering, Jiangxi Inorganic Membrane Materials Engineering Research Center, Jiangxi Normal University, ;Nanchang 330022, China |
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| Abstract: | The infrared (IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for theQMregion, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization (EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide Ⅰ-Ⅲ modes. |
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| Keywords: | Electrostatic polarization IR spectra Molecular dynamics QM/MM |
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