通过机械化学研磨从液体到晶体:独特的主客体(HOF)共晶。

IF 0.7 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY
Shubham Som, Avantika Hasija, Deepak Chopra
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引用次数: 0

摘要

通过以1:1的比例研磨偏苯三甲酸(TA,C9H6O6)和4-氯苯基磷酸二苯酯(4CDP,C18H14ClO4P)(室温下的液体)的机械化学合成导致形成包合型共晶。该相在低温下通过缓慢蒸发结晶(276-277 K) 在晶体生长过程中,甲醇产生了罕见的“阶梯形态”。在化合物从其他溶剂如甲苯、二氯甲烷、丙酮、己烷和异辛烷结晶后,没有观察到这种形态,因此这是仅在甲醇中观察到的特征。单晶X射线衍射的表征揭示了在不对称单元中与五个TA分子和两个4CDP分子形成共晶。三聚酸分子形成氢键二聚体,形成六边形环,这些环通过π-π分子间相互作用堆叠,形成六边形蜂窝状结构。发现磷酸分子4CDP作为客体被困在这些六边形通道中。通过Xpac分析,定量比较了共晶和游离酸中三聚酸堆积的相似性,建立了它们之间的“2D超分子结构”关系。这意味着一种独特类型的排列,其中由三聚酸部分产生的空隙不会因包含客体分子而发生畸变。使用Hirshfeld表面和指纹图对分子间相互作用的定量分析揭示了强O-H。。。O氢键和晶体堆积中的弱分子间相互作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

From liquid to crystal via mechanochemical grinding: unique host-guest (HOF) cocrystal.

From liquid to crystal via mechanochemical grinding: unique host-guest (HOF) cocrystal.

Mechanochemical synthesis via grinding of trimesic acid (TA, C9H6O6) and 4-chlorophenyl diphenyl phosphate (4CDP, C18H14ClO4P) (liquid at room temperature) in a 1:1 ratio resulted in the formation of an inclusion type of cocrystal. The crystallization of this phase via slow evaporation at low temperature (276-277 K) from methanol resulted in a rare `stairstep morphology' during the process of crystal growth. This morphology was not observed after crystallization of the compound from other solvents like toluene, dichloromethane, acetone, hexane and isooctane, and hence this was characteristically observed in methanol only. The characterization from single-crystal X-ray diffraction revealed the formation of a cocrystal with five molecules of TA and two molecules of 4CDP in the asymmetric unit. The trimesic acid molecules form hydrogen-bonded dimers resulting in hexagonal rings, and these rings are stacked through π-π intermolecular interactions to make a hexagonal honeycomb-like structure. The phosphate molecules, 4CDP, were found to be trapped as guests in these hexagonal channels. The similarity in the packing of trimesic acid is compared in the cocrystal and the free acid quantitatively via Xpac analysis, which establishes the relationship of a `2D supramolecular construct' between them. This signifies a unique type of arrangement in which the voids created by the trimesic acid moiety do not undergo distortion by the inclusion of the guest molecules. The quantitative analysis of the intermolecular interactions using Hirshfeld surfaces and fingerprint plots deciphers the role of both strong O-H...O hydrogen bonds and weak intermolecular interactions in the crystal packing.

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来源期刊
Acta Crystallographica Section C Structural Chemistry
Acta Crystallographica Section C Structural Chemistry CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
1.60
自引率
12.50%
发文量
148
期刊介绍: Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.
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