Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals

Abstract

The magnetic parameters (J, g) of two nickel(II) 1D polymers (Ni(en)(ox) and Ni(ox) (ampy)2; where en = ethylene diamine, ox = oxalate, ampy = 4-amino-pyridine) were calculated using 6-311+G* basis set and six range-separated DFT functionals (CAM-B3LYP, LC-BLYP, wB97, wB97X, wB97X-D3 and B2T-PLYP) together with the hybrid B3LYP method for sake of comparison. We found that the wB97, CAM-B3LYP and wB97X-D3 methods gave approximate value of J for compound 1 and the B2T-PLYP method was found to be the best method …