Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations

被引：0

作者：

Zhen Yang ^{[1
]}

Hao Lin ^{[1
]}

Tian Gui ^{[1
]}

Rong-Fei Zhou ^{[1
]}

Xiang-Shu Chen ^{[1
]}

机构：

[1] College of Chemistry and Chemical Engineering,Jiangxi Inorganic Membrane Materials Engineering Research Center,Jiangxi Normal University

来源：

Chinese Chemical Letters | 2014年 / 25卷 / 01期

关键词：

Electrostatic polarization IR spectra Molecular dynamics QM/MM;

D O I：

暂无

中图分类号：

O623.7 [脂肪族含氮化合物];

学科分类号：

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.

引用

页码：107 / 110

页数：4

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