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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11310/22:10444423

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-15374S" target="_blank" >GA22-15374S: Reakce s přenosem protonu studované pomocí NMR spektroskopie a pokročilých kvantově chemických výpočtů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

1520-5126

Svazek periodika

144

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

7111-7116

Kód UT WoS článku

000799141600014

EID výsledku v databázi Scopus

2-s2.0-85128581862