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 | |
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. |
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