Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

Kód výsledku v IS VaVaI

RIV/61388963:_____/19:00507414 - isvavai.cz

Výsledek na webu

https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP01666J#!divAbstract

DOI - Digital Object Identifier

10.1039/c9cp01666j

Jazyk výsledku

angličtina

Název v původním jazyce

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

Popis výsledku v původním jazyce

A fast, straightforward method for computing NMR chemical shieldings of crystalline solids is proposed. The method combines the advantages of both conventional approaches: periodic calculations using plane-wave basis sets and molecular computational approaches. The periodic calculations capture the periodic nature of crystalline solids, but the computational level of the electronic structure calculation is limited to general-gradient-approximation (GGA) density functionals. It is demonstrated that a correction to the GGA result calculated on an isolated molecule at a higher level of theory significantly improves the correlations between experimental and calculated chemical shifts while adding almost no additional computational cost. Corrections calculated with a hybrid density functional improved the accuracy of 13C, 15N and 17O chemical shift predictions significantly and allowed identifying errors in previously published experimental data. Applications of the approach to crystalline isocytosine, methacrylamide, and testosterone are presented.

Název v anglickém jazyce

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

Popis výsledku anglicky

A fast, straightforward method for computing NMR chemical shieldings of crystalline solids is proposed. The method combines the advantages of both conventional approaches: periodic calculations using plane-wave basis sets and molecular computational approaches. The periodic calculations capture the periodic nature of crystalline solids, but the computational level of the electronic structure calculation is limited to general-gradient-approximation (GGA) density functionals. It is demonstrated that a correction to the GGA result calculated on an isolated molecule at a higher level of theory significantly improves the correlations between experimental and calculated chemical shifts while adding almost no additional computational cost. Corrections calculated with a hybrid density functional improved the accuracy of 13C, 15N and 17O chemical shift predictions significantly and allowed identifying errors in previously published experimental data. Applications of the approach to crystalline isocytosine, methacrylamide, and testosterone are presented.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

GA18-11851S: Intermolekulární interakce studované pomocí NMR spektroskopie a pokročilých kvantově chemických výpočtů

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

14992-15000

Kód UT WoS článku

000477969700055

EID výsledku v databázi Scopus

2-s2.0-85069041029