Search results for "113 Cd"

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

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, 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-relativ…