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Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation
Fang, Bin1; Wang, Tianjun2; Chen, Xian3; Jin, Tan1; Zhang, Ruiting1; Zhuang, Wei1
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2015-09-24
DOI10.1021/acs.jpcb.5b06541
119期:38页:12390-12396
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]2D IR SPECTROSCOPY ; PARTICLE MESH EWALD ; INFRARED-SPECTROSCOPY ; HYDROPHOBIC INTERACTIONS ; ELECTROSTATIC FIELDS ; N-METHYLACETAMIDE ; AQUEOUS-SOLUTIONS ; LIQUID WATER ; MECHANISM ; PROBE
英文摘要On the basis of molecular dynamics simulation, we model the ester carbonyl stretch FTIR signals of methyl acetate in D2O and DMSO. An ab initio map is constructed at the B3LYP/6-311++G** level to relate the carbonyl stretch frequency to the external electric field. Using this map, fluctuating Hamiltonian of the carbonyl stretch is constructed from the MD simulation trajectory. The IR spectra calculated based on this Hamiltonian are found to be in good agreement with the experiment. For methyl acetate in D2O, hydrogen bonding on alkoxy oxygen causes a blue shift of frequency, while that on carbonyl oxygen causes a red shift. Two peaks observed in FTIR signals originate from the balance of these two effects. Furthermore, in both D2O and DMSO solutions, correlations are found between the instantaneous electric field on C=O and the frequencies. Broader line width of the signal in D2O suggests a more inhomogeneous electric field distribution due to the complicated hydrogen-bonding environment.
语种英语
WOS记录号WOS:000361921400004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146574
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.ShanghaiTech Univ, Dept Chem, Shanghai 200031, Peoples R China
3.Jilin Univ, Dept Phys, Minist Educ, Key Lab Phys & Technol Adv Batteries, Changchun 130012, Peoples R China
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Fang, Bin,Wang, Tianjun,Chen, Xian,et al. Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2015,119(38):12390-12396.
APA Fang, Bin,Wang, Tianjun,Chen, Xian,Jin, Tan,Zhang, Ruiting,&Zhuang, Wei.(2015).Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY B,119(38),12390-12396.
MLA Fang, Bin,et al."Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY B 119.38(2015):12390-12396.
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