Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation

	Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation
	Fang, Bin 1; Wang, Tianjun 2; Chen, Xian 3; Jin, Tan 1; Zhang, Ruiting 1; Zhuang, Wei 1
刊名	journal of physical chemistry b
	2015-09-24
卷号	119 期号:38 页码:12390-12396
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000361921400004
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146574]
专题	大连化学物理研究所_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
推荐引用方式 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.