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

作　　者：Zhen Yang Hao Lin Tian Gui Rong-Fei Zhou Xiang-Shu Chen 

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

出　　处：《Chinese Chemical Letters》2014年第1期107-110,共4页中国化学快报（英文版）

基　　金：supported by the Natural Science Foundation of China(Nos.21306070 and 20966003);the Science&Technology Programs of Education Department of Jiangxi Province(No.GJJ12191)

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 6-31 I＋＋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 reprodnce the experimental vibrational features of amide 1-11I modes.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 6-31 I＋＋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 reprodnce the experimental vibrational features of amide 1-11I modes.

关 键 词：Electrostatic polarization IR spectra Molecular dynamics QM/MM 

分 类 号：O623.7[理学—有机化学]