Synthesis, spectroscopic characterization and semi-empirical calculations for a low spin carbonyl, pyridine(α-iminooxime)iron(II) macrocyclic complex

Synthetic route and detailed characterization of the macrocyclic complex [FeII(dohpn)(py)(CO)](ClO4) (dohpn = 2,3,9,10-tetramethyl-1,4,8,11-tetraazaundecane-1,3,8,10-tetraen-11-ol-1-olate and py = pyridine) based on analytical, spectrometric and spectroscopic methods are herein reported. The corresponding vibrational and electronic features are discussed and a consistent assignment is proposed on the basis of semi-empirical theoretical calculations.