Theoretical study on mixed complexes of class [Fe II(CN) m(CO) n] (2-m). II - B3LYP Density Functional Theory approach

In this job we repeat the theoretical calculus over the same series of complexes of class [Fe II (CN) m (CO) n ] (2-m) , than in, SPARTAN pBP, but in this one, we used the DFM B3LYP as it was implemented in GAUSSIAN 03. The results are, in its majority, qualitatively the same, but, however, many quantitative and systematic differences occur, showing some inconsistency in theoretical positions or empirical parameters employed in both approaches. On the other hand, it looks likes each other on the position of the CN . and CO ligands in spectrochemical series, i.e. CO < CN − .