MATEC Web Conf.
Volume 355, 20222021 International Conference on Physics, Computing and Mathematical (ICPCM2021)
|Number of page(s)||8|
|Section||Investigation in Physics and Materials|
|Published online||12 January 2022|
Crystal structure and Hirshfeld surfaces analysis of Heterocyclic-and circulenes
1 Department of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, 18031 Cherkasy, Ukraine
2 Linköping University, Department of Science and Technology, Laboratory of Organic Electronics, Norrköping, SE-60174 Sweden
* Corresponding author: email@example.com
The crystal structure of the new diazatrioxacirculene and tetrahydro-diazatetraoxacirculene which represent the first synthesized representatives of “higher” hetero[n]circulenes with n>8, was analyzed in details. Hirshfeld surface analyses, the dnorm surfaces and two-dimensional fingerprint plots were used to verify the contributions of the different intermolecular interactions within the crystal structure of diazatrioxacirculene and tetrahydro-diazatetraoxacirculene. The Hirshfeld surface analysis of the crystal structure clarifies that the most important contribution for crystal packing is from H∙∙∙H and C∙∙∙H intermolecular interactions for both circulenes. The shape-index surface shows that in the case of diazatrioxacirculene two sides of the molecules are involved with the same contacts in neighbouring molecules and curvedness plots show flat surface patches that are characteristic of planar stacking. Such face-to-face structural organization provides the main charge transfer pathway in circulene. In the case of circulene, the area involved in the same contacts is much less, however, two types of intermolecular packing modes can form such flat surface patches at curvedness plots which is useful for more efficient charge transfer.
Key words: heterocirculenes / Hirshfeld surfaces analysis / Crystal structure
© The Authors, published by EDP Sciences, 2022
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