Crystal structures and theoretical calculations of two peculiar compounds derived from 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one

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	Crystal structures and theoretical calculations of two peculiar compounds derived from 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one
	Yan, Xingchen 1,2; Wu, Xiaojing 1; Xu, Jiakun 1,3; Fan, Yuhua 1; Bi, Caifeng 1; Zhang, Xia 1; Zhang, Zhongyu 1
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2014-09-25
卷号	1074 页码:609-616
关键词	HPMBP derivative Potassium coordination polymer Crystal structure Water cluster Quantum chemistry calculation
英文摘要	A potassium coordination polymer[K-2(PMBP)(2)(H2O)(3)](n)center dot 2nH(2)O (1) was prepared by reaction of 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one (HPMBP) with potassium hydroxide. The single crystal of the supermolecule C6H11NH3+center dot PMBP- (2) was then obtained by utilizing cyclohexylamine as the proton acceptor. It is a diketonate salt with an organic base where the PMBP- anions are stabilized by the intermolecular weak interactions (including hydrogen bonding, pi-pi stacking interactions and Van der Waals forces), rather than by coordination to a metal centre. Geometrical parameters of the isolated PMBP- anion were optimized through quantum chemistry calculation to simulate the state without any disturbances or interactions. Comparison of geometric parameters of compound 1 with the optimized structure of PMBP- provides an approach to study weak intermolecular interactions in the crystal state. The coordination sites and the proton acceptors of hydrogen bonds predicted by theoretical calculations are consistent to the experimental results. (C) 2014 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	HETEROCYCLIC BETA-DIKETONES ; SPECTROPHOTOMETRIC DETERMINATION ; SUPRAMOLECULAR CHEMISTRY ; COMPLEXES ; EXTRACTION ; 4-BENZOYL-3-METHYL-1-PHENYL-5-PYRAZOLONE ; 1-PHENYL-3-METHYL-4-BENZOYL-5-PYRAZOLONE ; RECOGNITION ; DERIVATIVES ; LITHIUM
收录类别	SCI
语种	英语
WOS记录号	WOS:000340315200078
公开日期	2015-12-24
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/6368]
专题	青岛生物能源与过程研究所_单细胞中心
作者单位	1.Ocean Univ China, Coll Chem & Chem Engn, Key Lab Marine Chem Theory & Technol, Minist Educ, Qingdao 266100, Shandong, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 3.Chinese Acad Fishery Sci, Yellow Sea Fisheries Res Inst, Key Lab Sustainable Dev Marine Fisheries, Minist Agr, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Yan, Xingchen,Wu, Xiaojing,Xu, Jiakun,et al. Crystal structures and theoretical calculations of two peculiar compounds derived from 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one[J]. JOURNAL OF MOLECULAR STRUCTURE,2014,1074:609-616.
APA	Yan, Xingchen.,Wu, Xiaojing.,Xu, Jiakun.,Fan, Yuhua.,Bi, Caifeng.,...&Zhang, Zhongyu.(2014).Crystal structures and theoretical calculations of two peculiar compounds derived from 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one.JOURNAL OF MOLECULAR STRUCTURE,1074,609-616.
MLA	Yan, Xingchen,et al."Crystal structures and theoretical calculations of two peculiar compounds derived from 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one".JOURNAL OF MOLECULAR STRUCTURE 1074(2014):609-616.