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首页> 外文期刊>Crystal growth & design >At the Interface of Isomorphous Behavior in a 3 x 3 Isomer Grid of Monochlorobenzamides: Analyses of the Interaction Landscapes via Contact Enrichment Studies
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At the Interface of Isomorphous Behavior in a 3 x 3 Isomer Grid of Monochlorobenzamides: Analyses of the Interaction Landscapes via Contact Enrichment Studies

机译：在三氯苯甲酰胺的3×3异构网中的同构行为的界面：通过联系富集研究分析互动景观

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摘要

The physicochemical properties of a 3 x 3 isomer grid of mono-chlorobenzamides (Clxx) are reported with comprehensive studies of their crystal structures and interaction environments (Clx = para-/meta-/ortho-chlorobenzoyl and x = para-/meta-/ortho-aminopyridine substitutions). The nine compound Clxx series was synthesized from the three p-/m-/o-chlorobenzoyl chlorides and three p-/m-/o-aminopyridine isomers using standard synthetic procedures. Clxx exhibits some similarities to the related Fxx and Brxx congeners, e.g., the isomorphous behavior of Clpp (para-chloro-N'-(para-pyridyl)benzamide) with several close relatives, and there are five isomorphous pairs of Clxx and Brxx crystal structures. Notably, amp and Clpm both crystallize with Z' = 4 in space group P (1) over bar but show important differences. The overall lack of isomers crystallizing with solvate molecules is noteworthy, except for Clmm center dot(H2O). In all Clxx crystal structures, strong N-H center dot center dot center dot N hydrogen bonds form; however, Clpo also crystallizes as the unexpected Clpo_O polymorph with N-H center dot center dot center dot O=C intermolecular hydrogen bonding. The Clxo triad (with ortho-pyridines) exhibits the expected cyclic N-H center dot center dot center dot N dimer formation with R-2(2)(8) hydrogen bonded rings. The H-C atom type, forming weak C-H center dot center dot center dot Cl hydrogen bonds, is the only favored interaction partner of chlorine in Clxx. Conformational analyses (gas phase) together with crystal contact enrichment studies place Clxx in context and at the interface of hydrogen and halogen bonding interactions, though strong hydrogen bonding dominates. In Clxx, the interaction energies with nearest neighbors are shown to contribute to most of the lattice electrostatic energies. The melting temperatures T-m show correlation with both molecular symmetry (Carnelley's rule) and total electrostatic energy of the weak interactions; in addition, these T-m values can be well predicted from a linear fit combining both descriptors. In Clxx, N-H center dot center dot center dot N hydrogen bonds dominate, largely in the absence of solvates, and with five Clxx forming isomorphous pairs with Brxx analogues, Clpp being isomorphous with several close benzamide relatives. Analysis of T-m reveals correlations involving both symmetry and electrostatic energies.
机译：据报道，综合研究其晶体结构和相互作用环境的综合研究（CLX = PARA- / ortho-氯苯甲酰基和X = = = = = = = = = = = = = =邻氨基吡啶取代）。使用标准合成方法从三种P-/ M- / O-氯苯甲酰氯和三种P-/ M-/ O-氨基吡啶异构体中合成九种化合物CLXX系列。 CLXX与相关的FXX和BRXX Congeners表现出一些相似之处，例如CLPP的同性晶行为（对氯酰-N' - （对吡啶基）苯甲酰胺），具有几个闭合亲属，并且存在五对CLXX和BRXX晶体结构。值得注意的是，AMP和CLPM在空间组P（1）中用Z'= 4结晶，但显示出重要的差异。除了CLMM中心点（H2O）之外，外部与溶剂化物分子结晶的整体缺乏异构体是值得注意的。在所有CLXX晶体结构中，强N-H中心点中心点中心点N氢键形式;然而，CLPO也用N-H中心点中心点中心点O = C分子间氢键结晶为意外的CLPO_O多晶型物。 ClXO三合会（具有邻吡啶）的预期循环N-H中心点中心点中心点N二聚体形成，具有R-2（2）（8）氢键环。 H-C原子类型形成弱C-H中心点中心点CL CL氢键，是CLXX中氯的唯一有利的相互作用伴侣。构象分析（气相）与晶体接触浓缩研究将Clxx置于氢和卤素键合相互作用的界面中，但虽然强氢键合占主导地位。在CLOXX中，具有最近邻居的交互能量被示出为贡献大多数晶格静电能量。熔化温度T-M显示与分子对称（Carnelley的规则）和弱相互作用的总静电能的相关性;另外，这些T-M值可以从组合两个描述符的线性配合良好预测。在CLXX中，N-H中心点中心点中心点N氢键在很大程度上在没有溶剂化物中，并且用五种CLXX形成具有BRXX类似物的异构对，CLPP与几个紧密的苯甲酰胺亲属同样。 T-M分析显示涉及对称性和静电能的相关性。

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  • 来源
    《Crystal growth & design》 |2019年第11期|共18页
  • 作者

    Gallagher John F.; Farrell Mark; Hehir Niall; Mocilac Payle; Aubert Emmanuel; Espinosa Enrique; Guillot Benoit; Jelsch Christian;

  • 作者单位

    Dublin City Univ Sch Chem Sci Dublin 9 Ireland;

    Dublin City Univ Sch Chem Sci Dublin 9 Ireland;

    Dublin City Univ Sch Chem Sci Dublin 9 Ireland;

    Dublin City Univ Sch Chem Sci Dublin 9 Ireland;

    Univ Lorraine CRM2 CNRS UMR 7036 Fac Sci &

    Technol BP 70239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

    Univ Lorraine CRM2 CNRS UMR 7036 Fac Sci &

    Technol BP 70239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

    Univ Lorraine CRM2 CNRS UMR 7036 Fac Sci &

    Technol BP 70239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

    Univ Lorraine CRM2 CNRS UMR 7036 Fac Sci &

    Technol BP 70239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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