Synthesis, characterization and semi-empirical calculations for the thiocyanate linkage isomers of an (α-iminooxime)cobalt(III) macrocyclic complex

Herein we report the synthetic route and detailed characterization of the macrocyclic complex [Co(dohpn)(SCN)2] and its linkage isomer (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, spectroscopic and electrochemical methods. Structural, vibrational and electronic features are discussed and a coherent assignment is proposed on the basis of semi-empirical theoretical calculations.