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A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes

机译：六氯硝基苯结晶态的系统实验和理论研究

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摘要

Experimental and computational searches for the crystal structures of the five commercially available isomers of dichloronitrobenzene and 3,4-dinitrochlorobenzene were performed to assess the relationship between functional group interactions and steric requirements in determining the solid forms. Experimentally, this resulted in the first crystal structure determination of 2,4-dichloronitrobenzene, two solvates of 3,4-dichloronitrobenzene and one of 3,4-dinitrochlorobenzene. Additionally, low temperature redeterminations of the crystal structures were obtained for 2,5-dichloronitrobenzene, 3,4-dichloronitrobenzene, and both the beta- and gamma-forms of 3,4-dinitrochlorobenzene. The searches for energetically feasible structures of each of these compounds showed a wide variety of distributions leading to varying degrees of clarity of prediction of the solid state behavior. These range from 2,3-dichloronitrobenzene, which only adopts the crystal structure that was clearly the most thermodynamically stable of all five isomers, through complex systems, which show a range of low energy minima indicating possible polymorphism and solvate formation, to 2,4-dichloronitrobenzene, which can conformationally distort and adopts a complicated Z' = 2 crystal structure.
机译：对二氯硝基苯和3,4-二硝基氯苯的五个市售异构体的晶体结构进行了实验和计算搜索，以评估确定固体形式时官能团相互作用与空间要求之间的关系。实验上，这导致了2,4-二氯硝基苯，2,3,4-二氯硝基苯的溶剂化物和3,4-二硝基氯苯之一的晶体结构的首次测定。另外，获得了2,5-二氯硝基苯，3,4-二氯硝基苯以及3,4-二硝基氯苯的β-型和γ型的晶体结构的低温再测定。对每种化合物在能量上可行的结构的搜索显示出各种各样的分布，从而导致了对固态行为预测的不同程度的清晰度。这些范围从2,3-二氯硝基苯（仅采用显然在所有五个异构体中热力学最稳定的晶体结构）到复杂的系统（表明可能存在多态性和形成溶剂化物的低能量最小值）到2,4。 -二氯硝基苯，其构象变形并采用复杂的Z'= 2晶体结构。

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