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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers
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Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers

机译：二氯苯甲醛异构体的分子间相互作用和意想不到的同构性

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摘要

The crystal structures of the six dichlorobenzaldehyde isomers, four of them newly determined, are analyzed in terms of the geometry and energies of their intermolecular interactions, quantified using the semi-classical density sums (SCDS-PIXEL) method. A consistent feature in all six structures is molecular stacks propagating along a short crystallographic axis of ca 3.8 ?. The stacks have a closely comparable geometry in each isomer, but the interaction energies between stacked molecules are variable on account of the differing relative positions of the Cl substituents. In the majority of the isomers the stacking interactions are the most stabilizing in the structure. Exceptions are the 2,4- and 3,5-isomers, where more stabilizing interactions are made between stacks. In general, the most stabilizing non-stacking intermolecular interactions in the structures are those involving C - H?O contacts. Observed motifs based on Cl?Cl interactions appear to be largely imposed by the constraints of other more stabilizing intermolecular interactions. The isomeric series displays the following noteworthy features: (i) the 2,3- and 2,6-isomers are isostructural despite having different orientations of the Cl and aldehyde functionalities; (ii) the 2,5-isomer exhibits whole-molecule disorder; (iii) the 2,5- and 3,5-isomers have more than one molecule in the crystallographic asymmetric unit (Z′ > 1). These features in particular are considered on the basis of the intermolecular interaction energies.
机译：根据半分子密度和（SCDS-PIXEL）方法对六种二氯苯甲醛异构体（其中四个是新确定的）的分子间相互作用的几何形状和能量进行了分析，对其晶体结构进行了分析。在所有六个结构中，一个一致的特征是沿约3.8？的短结晶轴传播的分子堆叠。堆叠在每个异构体中具有非常相似的几何形状，但是由于Cl取代基的相对位置不同，堆叠分子之间的相互作用能是可变的。在大多数异构体中，堆积相互作用在结构中最稳定。 2,4-和3,5-异构体是例外，其中在堆栈之间进行更稳定的相互作用。通常，结构中最稳定的非堆积分子间相互作用是涉及C-H2O接触的那些。基于Cl 2 Cl相互作用的观察到的基序似乎主要是受其他更稳定的分子间相互作用的约束所强加的。该异构体系列显示以下值得注意的特征：（i）2，3-和2，6-异构体尽管具有不同的Cl和醛官能度取向，但仍是同构结构; （ii）2，5-异构体表现出全分子紊乱; （iii）2，5-和3，5-异构体在晶体学不对称单元中具有一个以上的分子（Z'> 1）。特别地，基于分子间相互作用能来考虑这些特征。

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