title: Nickel(II) complexes with methyl(2-pyridyl)ketone oxime: synthesis, crystal structures and DFT calculations.
abstract: The synthesis and structural characterization of the three novel nickel(II) complexes [Ni(OOCPh)(2)(mpkoH)(2)] (1), [Ni(NO(3))(2)(mpkoH)(2)] (2) and [Ni(mpkoH)(3)](NO(3))(2)·½H(2)O (3·½H(2)O), with mpkoH=methyl(2-pyridyl)ketone oxime is reported. Geometry optimization and population analyses were performed by means of DFT calculations for the previously mentioned compounds as well as for [NiCl(2)(mpkoH)(2)] (4). Electronic UV-vis spectra were also simulated in the TD-DFT framework to assign the origin of the absorption bands and in doing so, to have a clear picture of the absorptive features of the coordination compounds under investigation.
authors: Cátedra de Química Inorgánica, Departamento Estrella Campos, Facultad de Química, Universidad de la República, Avda. General Flores 2124, CC 1157 Montevideo, Uruguay.
authors: Lorena
authors: L
authors: Martínez
authors: Jorge S
authors: JS
authors: Gancheff
authors: F Ekkehardt
authors: FE
authors: Hahn
authors: Robert A
authors: RA
authors: Burrow
authors: Ricardo
authors: R
authors: González
authors: Carlos
authors: C
authors: Kremer
authors: Raúl
authors: R
authors: Chiozzone
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D010091:Oximes / Q000138:chemical synthesis / Q000737:chemistry*; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D056831:Coordination Complexes; D010091:Oximes; D011725:Pyridines; C534157:methyl 2-pyridyl ketone oxime; D009532:Nickel