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Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
Abstract
This article presents crystal structures of chalcogenadiazolecarboxylic acids bearing both a hydrogen and a chalcogen bond donor. The selected molecules varied in the size of the aromatic unit, the chalcogen atom and/or the position of the carboxyl group in the core structure. The most common synthons in their lattice are "R" _"2" ^"2" (8) self-complementary acid dimers or four-membered [Ch···N]2 rings. Supramolecular synthons where chalcogenadiazole moieties interact with the carboxyl group were also identified. Both ESP calculations and experimental data showed that all the studied molecules adopted flat conformations, but only in the case of three crystal structures were flat sheets observed. To assess the contribution of hydrogen and chalcogen bonds to the stabilization of the crystal structure, crystal lattice energy calculations were performed.
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Authors (4)
-
Agnieszka Czapik
- Uniwersytet im. Adama Mickiewicza w Poznaniu
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Beata Zadykowicz
- Uniwersytet Gdański
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Keywords
Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
CRYSTENGCOMM
no. 26,
pages 2918 - 2927,
ISSN: 1466-8033 - Language:
- English
- Publication year:
- 2024
- Bibliographic description:
- Alfuth J., Czapik A., Zadykowicz B., Olszewska T.: Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?// CRYSTENGCOMM -,iss. 22 (2024), s.2918-2927
- DOI:
- Digital Object Identifier (open in new tab) 10.1039/d4ce00273c
- Sources of funding:
-
- COST_FREE
- Verified by:
- Gdańsk University of Technology
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