The hydrogen bond continuum in solid isonicotinic acid

0565066 - ÚOCHB 2023 RIV US eng J - Journal Article
Blahut, Jan - Štoček, Jakub Radek - Šála, Michal - Dračínský, Martin
The hydrogen bond continuum in solid isonicotinic acid.
Journal of Magnetic Resonance. Roč. 345, December (2022), č. článku 107334. ISSN 1090-7807. E-ISSN 1096-0856
R&D Projects: GA ČR(CZ) GA22-15374S
Institutional support: RVO:61388963
Keywords : solid-state NMR spectroscopy * DFT calculations * hydrogen bonding * nuclear quantum effects * isotope labeling
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 2.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.jmr.2022.107334

The understanding and correct description of intermolecular hydrogen bonds are crucial in the field of multicomponent pharmaceutical solids, such as salts and cocrystals. Solid isonicotinic acid can serve as a suitable model for the development of methods that can accurately characterize these hydrogen bonds. Experimental solid-state NMR has revealed a remarkable temperature dependence and deuterium-isotope-induced changes of the chemical shifts of the atoms involved in the intermolecular hydrogen bond, these NMR data are related to changes of the average position of the hydrogen atom. These changes of NMR parameters were interpreted using periodic DFT path-integral molecular dynamics (PIMD) simulations. The small size of the unit cell of isonicotinic acid allowed for PIMD simulations with the computationally demanding hybrid DFT functional. Calculations of NMR parameters based on the hybrid-functional PIMD simulations are in excellent agreement with experiment. It is thus demonstrated that an accurate characterization of intermolecular hydrogen bonds can be achieved by a combination of NMR experiments and advanced computations.
Permanent Link: https://hdl.handle.net/11104/0336613