title: Bis(azido) alpha-iminooxime cobalt macrocyclic complex: synthesis, spectroscopy and ZINDO/S calculations.
abstract: Herein we report on the macrocyclic complex [Co(dohpn)(N3)2] (dohpn=2,3,9,10-tetramethyl-1,4,8,11-tetraazaundecane-1,3,8,10-tetraen-11-ol-1-olate). According to the MM+ optimized structure, it shows an octahedral environment around the metal ion with an overall planar configuration of the macrocyclic ligand, while azido ligands are not perpendicular to the plane of the macrocycle. Quantum mechanic calculations through semi-empirical methods were performed and a detailed spectroscopic (ZINDO/S) assignment is also presented.
authors.affiliation: Departamento de Química, Universidade Federal do Paraná, Cx. Postal 19081, 81531-990 Curitiba, PR, Brazil.
authors.forename: Leandro J
authors.initials: LJ
authors.lastname: Cavichiolo
authors.forename: Manfredo
authors.initials: M
authors.lastname: Hörner
authors.forename: Vinícius Feltrin
authors.initials: VF
authors.lastname: Giglio
authors.forename: Fábio S
authors.initials: FS
authors.lastname: Nunes
mesh_terms: D001386:Azides / Q000737:chemistry*; D003035:Cobalt / Q000737:chemistry*; D004583:Electrons; D007097:Imines / Q000737:chemistry*; D047028:Macrocyclic Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D010091:Oximes / Q000737:chemistry*; D013057:Spectrum Analysis
chemical_list: D001386:Azides; D007097:Imines; D047028:Macrocyclic Compounds; D010091:Oximes; D003035:Cobalt