No / The formation of crystalline molecular complexes of benzoic acid and isonicotinamide with 1:1 and 2:1 compositions
has been investigated through solution cocrystallization. The 1:1 complex was solely obtained from ethanol solutions, while either
complex could be grown from aqueous and methanol solution by variation of the initial composition. The crystal structures of the
2:1 complex and a monohydrate of isonicotinamide were determined by single crystal X-ray diffraction. The intermolecular interactions
in the crystal structure of the complex were compared with other published carboxylic acid:isonicotinamide molecular complexes,
which highlights the robust nature of the acid · · · pyridine and acid · · · amide hydrogen bond, which exist in most cases. Complementary
computational studies into the binding of pairs of these molecules by ab initio calculations were found to support the experimental
observations and highlight the role of solvent in controlling the final crystalline form for multicomponent systems, through altering
the hierarchy of intermolecular interactions.
| Identifer | oai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/4849 |
| Date | 01 1900 |
| Creators | Seaton, Colin C., Parkin, A., Wilson, C.C., Blagden, Nicholas |
| Source Sets | Bradford Scholars |
| Language | English |
| Detected Language | English |
| Type | Article, No full-text in the repository |
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