"Through-Space" Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids.
chemical shifts
density functional theory
ionic liquids
nuclear magnetic resonance
relativistic effects
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
07 01 2019
07 01 2019
Historique:
received:
11
10
2018
pubmed:
13
10
2018
medline:
13
10
2018
entrez:
13
10
2018
Statut:
ppublish
Résumé
We have investigated, using two-component relativistic density functional theory (DFT) at ZORA-SO-BP86 and ZORA-SO-PBE0 level, the occurrence of relativistic effects on the
Identifiants
pubmed: 30312005
doi: 10.1002/cphc.201800955
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Pagination
108-115Subventions
Organisme : Erasmus+ program
Pays : International
Organisme : C3P (Computational Chemistry Community in Padua) HPC facility of the Department of Chemical Sciences of the University of Padova
Pays : International
Informations de copyright
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.