Nature of the multicomponent crystal of salicylic acid and 1,2-phenylenediamine
authors Tier, AZ; Wust, KM; Vieira, JCB; Sardo, M; Cendak, T; Mafra, L; Rocha, J; Gindri, IM; Horner, M; Frizzo, CP
nationality International
journal CRYSTENGCOMM
keywords SOLID-STATE; X-RAY; SUPRAMOLECULAR HETEROSYNTHONS; 1-1 COMPLEX; CO-CRYSTAL; COCRYSTAL; SALT; SOLUBILITY; CRYSTALLOGRAPHY; IDENTIFICATION
abstract The synthesis and characterization of the multicomponent crystal formed by salicylic acid and 1,2-phenylenediamine (a diarylamine) are reported. The crystals are in the salt rather than cocrystal form, as witnessed by X-ray photoelectron spectroscopy, solid-state NMR, and infrared spectroscopy. H-1 double-quantum-single-quantum NMR was pivotal in confirming the proton transfer from the salicylic acid to the amine group of the basic coformer 1,2-phenylenediamine. DFT calculations were used for the geometry optimization of the hydrogen atom positions, and for calculating the NMR chemical shifts of the two possible salt/cocrystal X-ray diffraction models.
publisher ROYAL SOC CHEMISTRY
issn 1466-8033
year published 2020
volume 22
issue 4
beginning page 708
ending page 719
digital object identifier (doi) 10.1039/c9ce01650c
web of science category Chemistry, Multidisciplinary; Crystallography
subject category Chemistry; Crystallography
unique article identifier WOS:000521652900013
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journal impact factor 3.117
5 year journal impact factor 2.933
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