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, ?(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 ?(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate ?(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 ?(113Cd) for the classes of compounds investigated.
DFT calculation of NMR δ(113Cd) in cadmium complexes
Saielli Giacomo;Saielli Giacomo
2016
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, ?(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 ?(113Cd) evaluation have been set up in order to propose a complete computational approach to calculate ?(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 ?(113Cd) for the classes of compounds investigated.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
