Halogen-Bonded Cocrystals of 1,3,5-Triiodo-2,4,6-trifluorobenzene and Structural Isomers of Benzoylpyridine

Autor:	Nea Baus Topić, Nikola Bedeković, Katarina Lisac, Vladimir Stilinović, Dominik Cinčić
Rok vydání:	2022
Předmět:	cocrystal halogen bond benzoylpyridine General Materials Science General Chemistry Condensed Matter Physics
Zdroj:	Crystal Growth & Design. 22:3981-3989
ISSN:	1528-7505 1528-7483
DOI:	10.1021/acs.cgd.2c00382
Popis:	Six novel halogen-bonded cocrystals of 1, 3, 5- triiodo-2, 4, 6-trifluorobenzene with three structural isomers of benzoylpyridine have been synthesized mechanochemically and by crystallization from solution, five of which were structurally characterized. In four cocrystals, benzoylpyridine is a ditopic halogen-bond acceptor participating in halogen bonding with both pyridine nitrogen and carbonyl oxygen atoms, while in one cocrystal, only the I···N halogen bond has formed. In general, the I···N halogen bonds are shorter than I···O interactions, except in the cocrystals with 2- benzoylpyridine. The N and O halogen-bond acceptor sites were evaluated using calculated molecular electrostatic potentials (MEPs) and binding energies of both I···N and I···O halogen-bonded dimers in the gas phase.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d4438e7e67575231d7749ccd8bfbbfa https://doi.org/10.1021/acs.cgd.2c00382 Zobrazit plný text záznamu