Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00557196" target="_blank" >RIV/61388963:_____/22:00557196 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/22:10444423
Result on the web
<a href="https://doi.org/10.1021/jacs.1c10885" target="_blank" >https://doi.org/10.1021/jacs.1c10885</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jacs.1c10885" target="_blank" >10.1021/jacs.1c10885</a>
Alternative languages
Result language
angličtina
Original language name
Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
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
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the American Chemical Society
ISSN
0002-7863
e-ISSN
1520-5126
Volume of the periodical
144
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
7111-7116
UT code for WoS article
000799141600014
EID of the result in the Scopus database
2-s2.0-85128581862