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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, Xingchen1,2; Wu, Xiaojing1; Xu, Jiakun1,3; Fan, Yuhua1; Bi, Caifeng1; Zhang, Xia1; Zhang, Zhongyu1
2014-09-25
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
Volume1074Pages:609-616
AbstractA 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.
SubtypeArticle
KeywordHpmbp Derivative Potassium Coordination Polymer Crystal Structure Water Cluster Quantum Chemistry Calculation
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.molstruc.2014.06.057
WOS KeywordHETEROCYCLIC 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
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000340315200078
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/6368
Collection单细胞中心
Affiliation1.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
Recommended Citation
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.
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