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Molecular properties of spin crossover complexes [Fe(CN)6]4-, [Fe(CN)6]3-, [Co(CN)6]3- and [Co(CN)6]2- were computed using quantum chemical computations at Density Functional Theory (DFT) level of theory to examine how nuclear charge, oxidation state and electron configuration influence energy levels of MC and CT states of the compounds. Across the series, the MC states of the compounds were found
