The hydrogen bond continuum in solid isonicotinic acid

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00565066" target="_blank" >RIV/61388963:_____/22:00565066 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/22:10453800
Result on the web
<a href="https://doi.org/10.1016/j.jmr.2022.107334" target="_blank" >https://doi.org/10.1016/j.jmr.2022.107334</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmr.2022.107334" target="_blank" >10.1016/j.jmr.2022.107334</a>

Result language
angličtina
Original language name
The hydrogen bond continuum in solid isonicotinic acid
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/GA22-15374S" target="_blank" >GA22-15374S: Proton transfer reactions studied by NMR spectroscopy and advanced quantum-chemical calculations</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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