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Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline
Yang Guohui1; Li Yanxin1; Yan Shihai1,2; Dai Li1; Zhao Bin1
2011-08-14
Source PublicationACTA CHIMICA SINICA
Volume69Issue:15Pages:1743-1750
AbstractThe intramolecular proton transfer (PT), the water-assisted PT, and the methanol-assisted PT of 2-[(4-chlorophenylimino)methyl]-8-hydroxyquinoline are investigated. Based on the crystal structure of the Schiff base compounds, the intramolecular PT, the water-assisted PT, and the methanol-assisted PT of 2-[(4-chlorophenylimino)methyl]-8-hydroxyquinoline are investigated at B3LYP/6-31+G(d) basis set level. The primary geometry structures, infrared frequencies, energies as well as the NMR data are compared. It implies that both the water and methanol are involved in the proton transfer processes through hydrogen bonds, and seven-membered cyclic transition states are formed, which are favorable for PT owing to their capability to reduce significantly the PT energy barriers. The H-bonds play a key role in decreasing the activation energy.
SubtypeArticle
Keyword2-[(4-chlorophenylimino)Methyl]-8-hydroxyquinoline Proton Transfer Transition State Hydrogen Bond Activation Energy
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordSCHIFF-BASES ; DERIVATIVES ; 8-HYDROXYQUINOLINE ; COMPLEXES ; CATALYSIS ; PHENOLS ; DENSITY
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000294375200004
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/6576
Collection蛋白质设计研究组
Affiliation1.Qufu Normal Univ, Chem & Chem Engn Inst, Qufu 273165, Peoples R China
2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
Recommended Citation
GB/T 7714
Yang Guohui,Li Yanxin,Yan Shihai,et al. Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline[J]. ACTA CHIMICA SINICA,2011,69(15):1743-1750.
APA Yang Guohui,Li Yanxin,Yan Shihai,Dai Li,&Zhao Bin.(2011).Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline.ACTA CHIMICA SINICA,69(15),1743-1750.
MLA Yang Guohui,et al."Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline".ACTA CHIMICA SINICA 69.15(2011):1743-1750.
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