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

Baus Topić, Nea; Bedeković, Nikola; Lisac, Katarina; Stilinović, Vladimir; Cinčić, Dominik

doi:10.1021/acs.cgd.2c00382

Pregled bibliografske jedinice broj: 1216067

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

Baus Topić, Nea; Bedeković, Nikola; Lisac, Katarina; Stilinović, Vladimir; Cinčić, Dominik

Halogen-Bonded Cocrystals of 1,3,5-Triiodo-2,4,6- trifluorobenzene and Structural Isomers of Benzoylpyridine // Crystal growth & design, 22 (2022), 3981-3989 doi:10.1021/acs.cgd.2c00382 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 1216067 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

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

Autori
Baus Topić, Nea ; Bedeković, Nikola ; Lisac, Katarina ; Stilinović, Vladimir ; Cinčić, Dominik

Izvornik
Crystal growth & design (1528-7483) 22 (2022); 3981-3989

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
cocrystal ; halogen bond ; benzoylpyridine

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA

Projekti:
HRZZ-IP-2019-04-1868 - Nove građevne jedinke u supramolekulskom dizajnu složenih višekomponentnih molekulskih kristala temeljenih na halogenskim vezama (HaloBond) (Cinčić, Dominik, HRZZ - 2019-04) ( CroRIS)

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Katarina Lisac (autor)