Theoretical Study of the 67Zn Electric-Field-Gradient Tensors in Zinc(II) Coordination Complexes

Electric-field-gradient (EFG) tensors at the zinc nuclear site were calculated using quantum mechanical methods for a series of zinc(II) coordination complexes. The accuracy of the calculated 67Zn EFG results at restricted Hartree-Fock (RHF) and density functional theory (DFT) levels was evaluated by comparing them with experimental solid-state 67Zn NMR data. Theoretical 67Zn EFG results at the B3LYP level using medium basis sets of 6-31G(f) for Zn and 6-31G(d) for ligand atoms were in good agreement with experimental 67Zn NMR data. 1