Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline

QIBEBT-IR > 蛋白质设计研究组

	Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline
	Yang Guohui 1; Li Yanxin 1; Yan Shihai 1,2; Dai Li 1; Zhao Bin 1
	2011-08-14
发表期刊	ACTA CHIMICA SINICA
卷号	69 期号:15 页码:1743-1750
摘要	The 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.
文章类型	Article
关键词	2-[(4-chlorophenylimino)Methyl]-8-hydroxyquinoline Proton Transfer Transition State Hydrogen Bond Activation Energy
WOS标题词	Science & Technology ; Physical Sciences
关键词[WOS]	SCHIFF-BASES ; DERIVATIVES ; 8-HYDROXYQUINOLINE ; COMPLEXES ; CATALYSIS ; PHENOLS ; DENSITY
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000294375200004
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6576
专题	蛋白质设计研究组
作者单位	1.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
推荐引用方式 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.