DENSITY FUNCTIONAL CALCULATIONS OF EPR PARAMETER HYPERFINE COUPLING CONSTANTS OF [Cu(CO)_3] [Ni(CO)_3H] AND [Mn(CO)_5] TRANSITION METAL COMPLEXES

摘要

We have calculated the EPR spectral parameter hyperfine coupling constants of [Cu(CO)_3], [Ni(CO)_3H] and [Mn(CO)_5] transition metal complex using Density Functional Theory. For these calculations, BHPW91, B3LYP, B3PW91, BLYP, BPW91, BP86, BHP86 functionals have been used and the results obtained have been compared with experimental values. The results obtained from the density functional methods have been found in close agreement with the result obtained from the experiments. We have also found that the performances of the different functionals for different transition metal complexes are not same. The performance of the functional BHP86 have been found better for [Cu(CO)_3], BP86 for [Ni(CO)_3H] and B3LYP for [Mn(C0)5] transition metal complexes .