3-Methyl-4-nitrophenol–4-dimethylaminopyridine (1/1)

Muralidharan, S.; Nagapandiselvi, P.; Srinivasan, T.; Velmurugan, D.

doi:10.1107/s1600536812041670

Cited by 3 publications

(2 citation statements)

References 4 publications

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“…However, later re-examination of this system by neutron diffraction experiments at 30 and 300 K corrected the X-ray structure and placed the hydrogen atom on the base, showing this system as a salt (CSD refcodes ZIKQOB and ZIKQOB01) . The other three systems studied were previously characterized by X-ray diffraction experiments as cocrystals, − which has been partially confirmed by our X-ray diffraction analysis discussed below.…”

Section: Introductionsupporting

confidence: 64%

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

et al. 2022

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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.

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