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首页> 外文期刊>Journal of Molecular Structure >Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid?imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons
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Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid?imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons

机译：明显的N-供体配体与二元羧酸的氢键二元分子加合物：中性和离子杂合子中的酸？咪唑氢键相互作用

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摘要

Four new binary molecular compounds between a flexible exobidentate N-heterocycle and a series of dicarboxylic acids have been synthesized. The N-donor 1,4-bis(imidazol-1-ylmethyl)benzene (bix) was reacted with flexible and rigid dicarboxylic acids viz., cyclohexane-1,4-dicarboxylic acid (H 2chdc), naphthalene-1,4-dicarboxylic acid (H2npdc) and 1H-pyrazole-3,5-dicarboxylic acid (H2pzdc), generating four binary molecular complexes. X-ray crystallographic investigation of the molecular adducts revealed the primary intermolecular interactions carboxylic acid?amine (via O-H?N) as well as carboxylate?protonated amine (via N-H+?O-) within the binary compounds, generating layered and two-dimensional sheet type H-bonded networks involving secondary weak interactions (C-H?O) including the solvent of crystallization. Depending on the differences in pKa values of the selected base/acid (ΔpKa), diverse H-bonded supramolecular assemblies could be premeditated. This study demonstrates the H-bonding interactions between imidazole/imidazolium cation and carboxylic acid/carboxylate anion in providing sufficient driving force for the directed assembly of binary molecular complexes. In the two-component solid form of hetero synthons involving bix and dicarboxylic acid, only H2chdc exist as cocrystal with bix, while all the other three compounds crystallized exclusively as salt, in agreement with the ΔpKa values predicted for the formation of salts/cocrystals from the base and acid used in the synthesis of supramolecular solids.
机译：已经合成了在柔性的准N-杂环和一系列二羧酸之间的四个新的二元分子化合物。使N-供体1,4-双（咪唑-1-基甲基）苯（bix）与柔性和刚性二羧酸，即环己烷-1,4-二羧酸（H 2chdc），萘-1,4-反应二羧酸（H2npdc）和1H-吡唑-3,5-二羧酸（H2pzdc），生成四个二元分子配合物。分子加合物的X射线晶体学研究表明，二元化合物中的主要分子间相互作用是羧酸？胺（通过OH？N）以及羧酸酯化质子化胺（通过N-H +？O-），生成层状和二涉及次要弱相互作用（CH 2 O）（包括结晶溶剂）的三维片状H键网络。根据所选择的碱/酸的pKa值（ΔpKa）的差异，可以预先确定各种H键合的超分子组装体。这项研究表明咪唑/咪唑阳离子与羧酸/羧酸根阴离子之间的氢键相互作用为二元分子配合物的定向组装提供了足够的驱动力。在涉及bix和二羧酸的杂合成子的两组分固体形式中，只有H2chdc与bix共结晶存在，而所有其他三种化合物仅以盐形式结晶，这与预测从中形成盐/共结晶的ΔpKa值一致用于合成超分子固体的碱和酸。

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