ZINDO/S and PM3 calculations for a biscyanide α-iminooxime cobalt macrocyclic complex

Molecular modeling and a detailed spectroscopic characterization of the macrocyclic complex [Co(dohpn)(CN)2] (dohpn = 2,3,9,10-tetramethyl-1,4,8,11-tetraazaundecane-1,3,8,10-tetraen-11-ol-1-olate and py = pyridine) is herein presented. Structural, electronic and vibrational features are discussed and assignments were proposed on the basis of semi-empirical (molecular mechanics, ZINDO/S and PM3) calculations.