Comparative studies of the noncovalent interactions in the single-crystal packing of pyrene, pyrene-4,5-dione, and pyrene-4,5,9,10-tetraone,Journal of Physical Organic Chemistry

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Comparative studies of the noncovalent interactions in the single-crystal packing of pyrene, pyrene-4,5-dione, and pyrene-4,5,9,10-tetraone
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-01-22 , DOI: 10.1002/poc.4192
Monther Zreid ₁ , Zahra A. Tabasi ₁ , Yuming Zhao ₁

Affiliation

Pyrene-4,5-dione and pyrene-4,5,9,10-tetraone are K-region oxidized derivatives of pyrene, which show interesting structural and electronic properties as well as useful application in organic electronic and optoelectronic devices. The single-crystal structures of pyrene and pyrene-4,5-dione have been published, but the crystallographic data of pyrene-4,5,9,10-tetraone has not. In this work, the single-crystal structure of pyrene-4,5,9,10-tetraone has been clearly elucidated for the first time, and the detailed crystallographic properties were analyzed and discussed in comparison with those of pyrene and pyrene-4,5-dione. Various noncovalent interactions taking place within the supramolecular assemblies that exist in the crystal packing of these compounds were studied by Hirshfeld surface analysis and density functional theory (DFT) calculations. Our joint experimental and computational analyses provide fundamental understanding of the electron density properties, interaction energies, and frontier molecular orbital (FMO) properties for these pyrene systems and establish correlations of these properties with diverse supramolecular assembling motifs.

中文翻译：

芘、芘-4,5-二酮和芘-4,5,9,10-四酮单晶堆积中非共价相互作用的比较研究

Pyrene-4,5-dione 和pyrene-4,5,9,10-tetraone 是芘的 K 区氧化衍生物，它们显示出有趣的结构和电子特性以及在有机电子和光电器件中的有用应用。芘和芘-4,5-二酮的单晶结构已发表，但芘-4,5,9,10-四酮的晶体学数据尚未发表。在这项工作中，首次明确阐明了芘-4,5,9,10-四酮的单晶结构，并与芘和芘4进行了详细的晶体学性质对比分析和讨论， 5-二酮。通过 Hirshfeld 表面分析和密度泛函理论 (DFT) 计算研究了在这些化合物的晶体堆积中存在的超分子组件内发生的各种非共价相互作用。

更新日期：2021-01-22

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