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

doi:10.1016/j.molstruc.2014.06.057

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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
	2014-09-25
发表期刊	JOURNAL OF MOLECULAR STRUCTURE
卷号	1074 页码:609-616
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.
文章类型	Article
关键词	Hpmbp Derivative Potassium Coordination Polymer Crystal Structure Water Cluster Quantum Chemistry Calculation
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1016/j.molstruc.2014.06.057
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研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000340315200078
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6368
专题	单细胞中心组群
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.