DFT calculation of NMR delta(Cd-113) in cadmium complexes

Francesco Ferrante, Girolamo Casella, Giacomo Saielli, Girolamo Casella

Risultato della ricerca: Article

3 Citazioni (Scopus)

Abstract

We have tested several DFT protocols, at the non-relativistic and relativistic ZORA (scalar and spin–orbit) levels, for the calculation of the 113Cd chemical shifts, δ(113Cd), for a number of cadmium complexes accounting for both different local coordination environments on the metal center, involving N, O and S ligands, and different geometrical arrangements. Moreover, suitable models as reference compounds for δ(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate δ(113Cd) for cadmium complexes. Inclusion of relativistic corrections did not lead to any sensible improvement in the quality of results and, in this context, non-relativistic method, namely: B3LYP/Sadlej(Cd); 6-31g(d,p) (light atoms), showed to be the best approach to calculate δ(113Cd) for the classes of compounds investigated
Lingua originaleEnglish
pagine (da-a)48-56
Numero di pagine9
RivistaPolyhedron
Volume117
Stato di pubblicazionePublished - 2016

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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