Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds

0557196 - ÚOCHB 2023 RIV US eng J - Článek v odborném periodiku
Štoček, Jakub Radek - Socha, Ondřej - Císařová, I. - Slanina, Tomáš - Dračínský, Martin
Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds.
Journal of the American Chemical Society. Roč. 144, č. 16 (2022), s. 7111-7116. ISSN 0002-7863. E-ISSN 1520-5126
Grant CEP: GA ČR(CZ) GA22-15374S
Institucionální podpora: RVO:61388963
Klíčová slova: solid state NMR * temperature-dependence * pharmaceutical cocrystals
Obor OECD: Physical chemistry
Impakt faktor: 15, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1021/jacs.1c10885

Many efforts have been recently devoted to the design and investigation of multicomponent pharmaceutical solids, such as salts and cocrystals. The experimental distinction between these solid forms is often challenging. Here, we show that the transformation of a salt into a cocrystal with a short hydrogen bond does not occur as a sharp phase transition but rather a smooth shift of the positional probability of the hydrogen atoms. A combination of solid-state NMR spectroscopy, X-ray diffraction, and diffuse reflectance measurements with density functional theory calculations that include nuclear quantum effects (NQEs) provides evidence of temperature-induced hydrogen atom shift in cocrystals with short hydrogen bonds. We demonstrate that for the predictions of the salt/cocrystal solid forms with short H-bonds, the computations have to include NQEs (particularly hydrogen nuclei delocalization) and temperature effects.
Trvalý link: http://hdl.handle.net/11104/0331264


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