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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2015-09-24
DOI10.1021/acs.jpcb.5b06541
Volume119Issue:38Pages:12390-12396
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS Keyword2D IR SPECTROSCOPY ; PARTICLE MESH EWALD ; INFRARED-SPECTROSCOPY ; HYDROPHOBIC INTERACTIONS ; ELECTROSTATIC FIELDS ; N-METHYLACETAMIDE ; AQUEOUS-SOLUTIONS ; LIQUID WATER ; MECHANISM ; PROBE
AbstractOn 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.
Language英语
WOS IDWOS:000361921400004
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146574
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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