DFT calculation of NMR δ(113Cd) in cadmium complexes

Francesco Ferrante, Girolamo Casella, Giacomo Saielli, Girolamo Casella

Risultato della ricerca: Article

1 Citazione (Scopus)

Abstract

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

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Cadmium
Discrete Fourier transforms
cadmium
Nuclear magnetic resonance
nuclear magnetic resonance
Chemical shift
chemical equilibrium
Orbits
Metals
Ligands
inclusions
scalars
orbits
Atoms
ligands
evaluation
metals
atoms

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Inorganic Chemistry

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DFT calculation of NMR δ(113Cd) in cadmium complexes. / Ferrante, Francesco; Casella, Girolamo; Saielli, Giacomo; Casella, Girolamo.

In: Polyhedron, Vol. 117, 2016, pag. 48-56.

Risultato della ricerca: Article

Ferrante, F, Casella, G, Saielli, G & Casella, G 2016, 'DFT calculation of NMR δ(113Cd) in cadmium complexes', Polyhedron, vol. 117, pagg. 48-56.
Ferrante, Francesco ; Casella, Girolamo ; Saielli, Giacomo ; Casella, Girolamo. / DFT calculation of NMR δ(113Cd) in cadmium complexes. In: Polyhedron. 2016 ; Vol. 117. pagg. 48-56.
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AU - Saielli, Giacomo

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N2 - 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.

AB - 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.

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