title: Synthesis, characterization and semi-empirical calculations for the thiocyanate linkage isomers of an (alpha-iminooxime)cobalt(III) macrocyclic complex.
abstract: 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.
authors.affiliation: Departamento de Química, Universidade Federal do Paraná, Centro Politécnico, C.P. 19081, 81531-990 Curitiba, PR, Brazil.
authors.forename: Leandro J
authors.initials: LJ
authors.lastname: Cavichiolo
authors.forename: Tai
authors.initials: T
authors.lastname: Hasegawa
authors.forename: Fábio S
authors.initials: FS
authors.lastname: Nunes
mesh_terms: D003035:Cobalt / Q000737:chemistry*; D004583:Electrons; D007536:Isomerism; D047028:Macrocyclic Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013861:Thiocyanates / Q000737:chemistry*
chemical_list: D047028:Macrocyclic Compounds; D013861:Thiocyanates; D003035:Cobalt; C031760:thiocyanate