Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy

doi:10.3390/molecules24050869

	Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy
	Long, Fengqin 1,2; Chen, Zheng 3,4; Han, Keli 1; Zhang, Lu 3; Zhuang, Wei 3
刊名	MOLECULES
	2019-03-01
卷号	24 期号:5 页码:15
关键词	electron-vibration-vibration two dimensional spectroscopy reaction intermediate enamine imine
ISSN号	1420-3049
DOI	10.3390/molecules24050869
通讯作者	Han, Keli(klhan@dicp.ac.cn) ; Zhang, Lu(luzhang@fjirsm.ac.cn) ; Zhuang, Wei(wzhuang@fjirsm.ac.cn)
英文摘要	Intermediates lie at the center of chemical reaction mechanisms. However, detecting intermediates in an organic reaction and understanding its role in reaction mechanisms remains a big challenge. In this paper, we used the theoretical calculations to explore the potential of the electron-vibration-vibration two-dimensional infrared (EVV-2DIR) spectroscopy in detecting the intermediates in the oxidation reactions of enamines and tautomerizable imines with 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO). We show that while it is difficult to identify the intermediates from their infrared and Raman signals, the simulated EVV-2DIR spectra of these intermediates have well resolved spectral features, which are absent in the signals of reactants and products. These characteristic spectral signatures can, therefore, be used to reveal the reaction mechanism as well as monitor the reaction progress. Our work suggests the potential strength of EVV-2DIR technique in studying the molecular mechanism of organic reactions in general.
资助项目	National Key Research and Development Program of China[2017YFA0206801] ; National Key Research and Development Program of China[2018YFA0208604] ; National Natural Science Foundation of China[21733007] ; National Natural Science Foundation of China[21803071] ; National 1000 Youth Talents Program
WOS关键词	HYDROGEN-BOND ; IR ; INTERMEDIATE ; COMPLEXES ; CHEMISTRY ; DYNAMICS
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	MDPI
WOS记录号	WOS:000462662900045
资助机构	National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 1000 Youth Talents Program ; National 1000 Youth Talents Program ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 1000 Youth Talents Program ; National 1000 Youth Talents Program ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 1000 Youth Talents Program ; National 1000 Youth Talents Program ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National 1000 Youth Talents Program ; National 1000 Youth Talents Program
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165616]
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
通讯作者	Han, Keli; Zhang, Lu; Zhuang, Wei
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China 4.Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Shanghai Key Lab Mol Catalysis & Innovat Mat, MOE Key Lab Computat Phys Sci,Dept Chem, Shanghai 200433, Peoples R China
推荐引用方式 GB/T 7714	Long, Fengqin,Chen, Zheng,Han, Keli,et al. Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy[J]. MOLECULES,2019,24(5):15.
APA	Long, Fengqin,Chen, Zheng,Han, Keli,Zhang, Lu,&Zhuang, Wei.(2019).Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy.MOLECULES,24(5),15.
MLA	Long, Fengqin,et al."Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy".MOLECULES 24.5(2019):15.