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The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics
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SYSNO ASEP 0434589 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics Author(s) Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Přáda, A. (CZ)
Padělková, Z. (CZ)
Pecina, Adam (UOCHB-X) RID, ORCID
Macháček, Jan (UACH-T) RID, ORCID, SAI
Lepšík, Martin (UOCHB-X) RID, ORCID
Holub, Josef (UACH-T) SAI, RID, ORCID
Růžička, A. (CZ)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 10 Source Title Angewandte Chemie - International Edition. - : Wiley - ISSN 1433-7851
Roč. 53, č. 38 (2014), s. 10139-10142Number of pages 4 s. Language eng - English Country DE - Germany Keywords boranes ; chalcogen bonds ; crystal structures ; sulfur ; X-ray diffraction Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GBP208/12/G016 GA ČR - Czech Science Foundation (CSF) GAP208/10/2269 GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 ; UACH-T - RVO:61388980 UT WOS 000342761700025 EID SCOPUS 84904773016 DOI https://doi.org/10.1002/anie.201405901 Annotation The chalcogen bond is a nonclassical sigma-hole-based noncovalent interaction with emerging applications in medicinal chemistry and material science. It is found in organic compounds, including 2D aromatics, but has so far never been observed in 3D aromatic inorganic boron hydrides. Thiaboranes, harboring a sulfur heteroatom in the icosahedral cage, are candidates for the formation of chalcogen bonds. The phenylsubstituted thiaborane, synthesized and crystalized in this study, forms sulfur center dot center dot center dot pi type chalcogen bonds. Quantum chemical analysis revealed that these interactions are considerably stronger than both in their organic counterparts and in the known halogen bond. The reason is the existence of a highly positive sigma-hole on the positively charged sulfur atom. This discovery expands the possibilities of applying substituted boron clusters in crystal engineering and drug design. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2015
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