Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00531939" target="_blank" >RIV/61388963:_____/20:00531939 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/70883521:28610/20:63526441

Výsledek na webu

<a href="https://doi.org/10.1002/cphc.202000629" target="_blank" >https://doi.org/10.1002/cphc.202000629</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.202000629" target="_blank" >10.1002/cphc.202000629</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids

Popis výsledku v původním jazyce

The factors contributing to the accuracy of quantum‐chemical calculations for the prediction of proton NMR chemical shifts in molecular solids are systematically investigated. Proton chemical shifts of six solid amino acids with hydrogen atoms in various bonding environments (CH, CH2, CH3, OH, SH and NH3) were determined experimentally using ultra‐fast magic‐angle spinning and proton‐detected 2D NMR experiments. The standard DFT method commonly used for the calculations of NMR parameters of solids is shown to provide chemical shifts that deviate from experiment by up to 1.5 ppm. The effects of the computational level (hybrid DFT functional, coupled‐cluster calculation, inclusion of relativistic spin‐orbit coupling) are thoroughly discussed. The effect of molecular dynamics and nuclear quantum effects are investigated using path‐integral molecular dynamics (PIMD) simulations. It is demonstrated that the accuracy of the calculated proton chemical shifts is significantly better when these effects are included in the calculations.

Název v anglickém jazyce

Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids

Popis výsledku anglicky

The factors contributing to the accuracy of quantum‐chemical calculations for the prediction of proton NMR chemical shifts in molecular solids are systematically investigated. Proton chemical shifts of six solid amino acids with hydrogen atoms in various bonding environments (CH, CH2, CH3, OH, SH and NH3) were determined experimentally using ultra‐fast magic‐angle spinning and proton‐detected 2D NMR experiments. The standard DFT method commonly used for the calculations of NMR parameters of solids is shown to provide chemical shifts that deviate from experiment by up to 1.5 ppm. The effects of the computational level (hybrid DFT functional, coupled‐cluster calculation, inclusion of relativistic spin‐orbit coupling) are thoroughly discussed. The effect of molecular dynamics and nuclear quantum effects are investigated using path‐integral molecular dynamics (PIMD) simulations. It is demonstrated that the accuracy of the calculated proton chemical shifts is significantly better when these effects are included in the calculations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

2075-2083

Kód UT WoS článku

000562469600001

EID výsledku v databázi Scopus

2-s2.0-85089863873