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

共 50 条

[31] High-Level Quantum Chemical Calculations of Ozone-Water Complexes
Roohi, H.
Ahmadepour, E.
PHYSICAL CHEMISTRY RESEARCH, 2013, 1 (01): : 41 - 51
[32] Exploring the Aldol Reaction using Catalytic Antibodies and "On Water" Organocatalysts from QM/MM Calculations
Armacost, Kira
Acevedo, Orlando
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (01) : 147 - 156
[33] Molecular dynamics simulation study of N-methylacetamide in water.: II.: Two-dimensional infrared pump-probe spectra
Kwac, K
Cho, MH
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (04): : 2256 - 2263
[34] Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase
van der Kamp, Marc W.
Zurek, Jolanta
Manby, Frederick R.
Harvey, Jeremy N.
Mulholland, Adrian J.
JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (34): : 11303 - 11314
[35] Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide
Sneskov, Kristian
Matito, Eduard
Kongsted, Jacob
Christiansen, Ove
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (03) : 839 - 850
[36] Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations
Schulz, Christine E.
Castillo, Rebeca G.
Pantazis, Dimitrios A.
DeBeer, Serena
Neese, Frank
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 143 (17) : 6560 - 6577
[37] Accurate spectroscopy, dipole moment, and ionization energy of gadolinium monoxide from high-level electronic structure calculations
Smirnov, Alexander N.
Solomonik, Victor G.
Chemical Physics Letters, 2022, 806
[38] Accurate spectroscopy, dipole moment, and ionization energy of gadolinium monoxide from high-level electronic structure calculations
Smirnov, Alexander N.
Solomonik, Victor G.
CHEMICAL PHYSICS LETTERS, 2022, 806
[39] Effects of intermolecular hydrogen-bonding interactions on the amide I mode of N-methylacetamide:: Matrix-isolation infrared studies and ab initio molecular orbital calculations
Torii, H
Tatsumi, T
Kanazawa, T
Tasumi, M
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (01): : 309 - 314
[40] Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome
Huix-Rotllant, Miquel
Schwinn, Karno
Ferre, Nicolas
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (02) : 1666 - 1674

← 1 2 3 4 5 →