Crystal and molecular structure of 8-hydroxyquinoline betaine monohydrate studied by X-ray, FTIR, NMR and DFT

Komasa, Anna; Szafran, M.; Katrusiak, Andrzej; Roszak, Kinga; Dega‐Szafran, Z.

doi:10.1016/j.molstruc.2021.131421

Cited by 6 publications

(1 citation statement)

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“…Characterization of the physical properties of the active pharmaceutical ingredient (API) is essential for the manufacture of solid dosage forms, as these physical properties can affect the manufacturability, stability, and efficacy of the solid dosage form. The physical properties of APIs have been evaluated by many methods, [1][2][3][4][5][6][7][8] such as X-ray powder diffraction (XRPD), thermal analysis, dynamic vapor sorption, Fourier transform IR spectroscopy, Raman spectroscopy, and solid-state NMR. We have reported on a new method for API, X-ray absorption near-edge structure (XANES) spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Characterization of Bisphosphonate Hydrate Crystals by Phosphorus K-Edge X-Ray Absorption Near-Edge Structure Spectroscopy

Ito,

Suzuki

et al. 2024

Chem. Pharm. Bull.

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X-ray absorption near-edge structure (XANES) spectroscopy is a new method for the characterization of active pharmaceutical ingredients. XANES spectra show unique features depending on the electronic states of the X-ray absorbing elements and provide information about the chemical environment that affects the electronic states. In this study, six bisphosphonate hydrate crystals were used to investigate, for the first time, how the phosphorus K-edge XANES spectra are affected by the interatomic interactions and charged states of phosphonate moieties. Phosphorus K-edge XANES spectra showed several differences among the bisphosphonates. In particular, the chlorine atoms covalently bonded near the phosphonate and the number of electric charges of the phosphonate moieties seemed to have large effects on peak shape in XANES spectra. Unique shapes of the XANES spectra demonstrated that differences in interactions at the oxygen atoms of the phosphonate moieties could change the shapes of the XANES spectrum peaks to the extent that each material was distinguished based on the spectra. Since slight differences in interatomic interactions and charged states lead to variations in the spectra, XANES spectroscopy could be widely applied as the fingerprint method to evaluate active pharmaceutical ingredients.

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