Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn(II) complexes.

IF 1.9 3区 化学
Florina Dumitru, Yves-Marie Legrand, Mihail Barboiu, Arie van der Lee
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引用次数: 3

Abstract

The synthesis and characterization of a series of halogen-substituted pseudoterpyridine Zn(II) homoleptic mononuclear complexes, based on ligands L(11)-L(44) [2,6-pyridinedicarboxaldehydebis(p-R-phenylimines), R = F, Cl, Br, I] are reported. Neither of the structures contain relatively strong classical hydrogen bonds (OH···O, NH···O, OH···N, NH···N) and the structure packing is thus determined by a subtle interplay of weaker interactions. Isostructurality of the four halogen analogues is very rare, and in this study -Br, -Cl and -F are found to be isostructural in different degrees, whereas -I is not. Interestingly, although it is closely isostructural to the -Cl and -Br compounds, the F analogue is shown not to form F···O bonds, while the Cl and the Br analogues do form Hal···O bonds. This raises an important question on the role of Hal···O bonds in the structuration of the crystal packing, particularly the stabilization effect. Similarly, while the CH···Hal interaction seems to give one-dimensional cohesion in the -Cl and -Br analogues, this feature is absent in the -F analogue, despite its close isostructurality. CH···O interactions appear to dominate to a first degree the cohesion between the anionic trifluoromethanesulfonate network and the cationic Zn-pyridinedicarboxaldehydebis(p-R-phenylimines) network. The analysis of these interactions is corroborated by reduced density gradient calculations based on promolecular densities.

伪三联吡啶锌(II)同形卤素系列配合物中氢与卤素的弱分子间相互作用。
报道了以L(11)-L(44)[2,6-吡啶二羧基(p-R-苯基),R = F, Cl, Br, I]为配体的一系列卤素取代伪三吡啶锌(II)同感单核配合物的合成和表征。这两种结构都不包含相对强的经典氢键(OH··O, NH··O, OH··N, NH··N),因此结构的填充是由弱相互作用的微妙相互作用决定的。这四种卤素类似物的同构性非常罕见,在本研究中发现-Br、-Cl和-F在不同程度上具有同构性,而-I则没有。有趣的是,尽管F类似物与-Cl和-Br化合物具有密切的同构性,但F类似物不形成F··O键,而Cl和Br类似物形成Hal··O键。这就提出了一个重要的问题,即Hal···O键在晶体填充物结构中的作用,特别是稳定效应。同样,虽然CH···Hal相互作用似乎在-Cl和-Br类似物中具有一维内聚性,但在-F类似物中却没有这种特征,尽管它们具有相近的同构性。CH··O相互作用在阴离子三氟甲烷磺酸网络和阳离子锌-吡啶二羧基醛(p- r -苯基胺)网络之间的内聚作用中占主导地位。这些相互作用的分析得到了基于原分子密度的简化密度梯度计算的证实。
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来源期刊
自引率
5.30%
发文量
0
审稿时长
6-12 weeks
期刊介绍: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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