6533b826fe1ef96bd1283dbd

RESEARCH PRODUCT

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

Girolamo CasellaGirolamo CasellaFrancesco FerranteGiacomo SaielliGiacomo Saielli

subject

Scalar (mathematics)chemistry.chemical_element113Cd; NM; DFT; Relativistic; ZORA113 CdContext (language use)010402 general chemistryDFT01 natural sciences113Cd113; Cd; DFT; NMR; Relativistic; ZORAInorganic ChemistryMetalZORAComputational chemistryMaterials ChemistryOrder (group theory)RelativisticPhysical and Theoretical ChemistrySettore CHIM/02 - Chimica FisicaCadmium010405 organic chemistryChemistryChemical shiftNMR0104 chemical sciencesSettore CHIM/03 - Chimica Generale E Inorganicavisual_artvisual_art.visual_art_medium

description

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.

yearjournalcountryeditionlanguage
2016-01-01Polyhedron
https://doi.org/10.1016/j.poly.2016.05.038