Disorder in 2-bromoimidazolium hexafluorophosphate salts: the role of halogen bonds

X-ray crystallographic analyses of mono- and di-2-bromoimidazolium cations as salts with bromide, hexafluorophosphate, or as double salts of the two, have indicated a tendency for disorder around the imidazolium nitrogen-carbon bond in the absence of the bromide anion as a halogen bond acceptor. Hal...

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Bibliographic Details
Published in:CrystEngComm 2023-03, Vol.25 (12), p.1763-1774
Main Authors: Wolfenden, Adrian V, Taylor, Chloe M, Ho, Curtis C, Clegg, Jack K, Kilah, Nathan L
Format: Article
Language:English
Subjects:
Anions
Bonding strength
Crystallography
Fluorine
Interrogation
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Summary:X-ray crystallographic analyses of mono- and di-2-bromoimidazolium cations as salts with bromide, hexafluorophosphate, or as double salts of the two, have indicated a tendency for disorder around the imidazolium nitrogen-carbon bond in the absence of the bromide anion as a halogen bond acceptor. Halogen bonding is the primary organising interaction, and the disordered structures show many interactions between the bromo group of 2-bromoimidazolium and fluorine atoms of the hexafluorophosphate anions. Interrogation of bond lengths and angles in the Cambridge Structural Database has revealed a broader tendency for the disorder of 2-haloimidazole and 2-haloimidazolium salts in the absence of strong halogen bonding interactions. Crystal structures of mono- and di-2-bromoimidazolium salts of bromide, hexafluorophosphate, or double salts of the two, have indicated a tendency for disorder in the absence of the bromide anion as a halogen bond acceptor.
ISSN:1466-8033
1466-8033
DOI:10.1039/d2ce01643e