DFT calculations of EPR parameters in an ionic lattice of [M(CN)4](3-) (M = Ni, Pd, Fe, Ru, Os) complexes
Marcos C Esteves1, Ney V Vugman, Alexandre A Leitão
1Instituto de Química, Universidade Federal do Rio de Janeiro, Cidade Universitária, CT Bloco A, Rio de Janeiro, 21949-900 RJ, Brazil.
Abstract:
The electronic g-tensor and hyperfine coupling constants were calculated for cyanide coordination complexes [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) in KCl or NaCl host lattices through an embedded calculation approach using the Density Functional Theory and compared with previous experiments. For all tested complexes, the B3LYP functional is in good agreement with the experiments for the hyperfine coupling constants. For the electronic g-tensor calculations, performed using the coupled perturbed SCF theory, some discrepancies were found, and the best agreements with the experimental values were achieved by the B3LYP functional.
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