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

文献类型： 外文期刊

第一作者： Yan, Xingchen

作者： Yan, Xingchen;Wu, Xiaojing;Xu, Jiakun;Fan, Yuhua;Bi, Caifeng;Zhang, Xia;Zhang, Zhongyu;Yan, Xingchen;Xu, Jiakun

作者机构：

关键词： HPMBP derivative;Potassium coordination polymer;Crystal structure;Water cluster;Quantum chemistry calculation

期刊名称：JOURNAL OF MOLECULAR STRUCTURE （ 影响因子：3.196； 五年影响因子：2.618 ）

ISSN： 0022-2860

年卷期： 2014 年 1074 卷

页码：

收录情况： SCI

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.

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