| Crystal Structure, Hirshfeld Surface Analysis and Quantum Mechanical Study of a Cocrystal Based on 1,3-Di（4-pyridyl）propane and 3-（（4~′-Carboxybenzyl）oxy） Benzoic Acid |
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| 引用本文： | 魏林恒,王子梁,李明雪.Crystal Structure, Hirshfeld Surface Analysis and Quantum Mechanical Study of a Cocrystal Based on 1,3-Di（4-pyridyl）propane and 3-（（4~′-Carboxybenzyl）oxy） Benzoic Acid[J].结构化学,2013(9):1367-1373. |
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| 作者姓名： | 魏林恒 王子梁 李明雪 |
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| 作者单位： | College of Environment and Planning, Henan University;College of Chemistry and Chemical Engineering, Henan University; |
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| 基金项目： | Supported by the Natural Science Foundation of Henan Province（No.102300410021） |
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| 摘 要： | A cocrystal based on 1,3-di(4-pyridyl)propane and 3-((4′-carboxybenzyl)oxy)benzoic acid,C13H14N2·C15H12O5,has been synthesized and characterized by single-crystal X-ray diffraction.The compound crystallizes in monoclinic,space group P21 /c with a = 11.639(4),b = 9.808(3),c = 20.854(6),β = 91.242(7)°,V = 2380.0(13)3,C28H26N2O5,Mr = 470.51,Dc = 1.313 g/cm3,μ(MoKα) = 0.091 mm-1,F(000) = 992,Z = 4,the final R = 0.0677 and wR = 0.1477 for 4175 observed reflections(I > 2σ(I)).Intermolecular N H···O hydrogen bonds link two kinds of components into a one-dimensional chain in 10-1] direction and adjacent chains are further arranged into a two-dimensional network by π···π and C H···π interactions.Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the close contacts are mainly focused on weak interactions.The theoretical investigations with HF/6-31G(d) method were performed,and its stability,frontier molecular orbital composition and Mulliken charge distribution were also discussed.
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| 关 键 词： | crystal structure quantum Hirshfeld surface hydrogen bond cocrystal |
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