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

doi:10.1021/acs.jpcb.5b06541

	Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation
	Fang, Bin 1; Wang, Tianjun2 ; Chen, Xian 3; Jin, Tan 1; Zhang, Ruiting 1; Zhuang, Wei 1
	2015-09-24
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY B (IF:2.8[JCR-2023],2.8[5-Year])
ISSN	1520-6106
卷号	119 期号:38 页码:12390-12396
发表状态	已发表
DOI	10.1021/acs.jpcb.5b06541
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.
收录类别	SCI ; EI
语种	英语
资助项目	"Strategic Priority Research Program" of the Chinese Academy of Sciences[XDB10040304] ; "Strategic Priority Research Program" of the Chinese Academy of Sciences[XDB 100202002]
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000361921400004
出版者	AMER CHEMICAL SOC
EI入藏号	20153901318619
EI主题词	Electric fields ; Esters ; Fourier transform infrared spectroscopy ; Hamiltonians ; Hydrogen bonds
EI分类号	Electricity: Basic Concepts and Phenomena:701.1 ; Chemistry:801 ; Physical Chemistry:801.4 ; Organic Compounds:804.1 ; Classical Physics; Quantum Theory; Relativity:931
WOS关键词	2D IR SPECTROSCOPY ; PARTICLE MESH EWALD ; INFRARED-SPECTROSCOPY ; HYDROPHOBIC INTERACTIONS ; ELECTROSTATIC FIELDS ; N-METHYLACETAMIDE ; AQUEOUS-SOLUTIONS ; LIQUID WATER ; MECHANISM ; PROBE
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/2132
专题	物质科学与技术学院物质科学与技术学院_博士生
通讯作者	Zhuang, Wei
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.