title: Structure, Spectra, and DFT Simulation of Nickel Benzazolate Complexes with Tris(2-aminoethyl)amine Ligand.
abstract: Benzazolate complexes of Ni(II), [Ni(pbz)(tren)]ClO4(pbz = 2-(2'-hydroxyphenyl)-benzimidazole (pbm), 1, 2-(2'-hydroxyphenyl)-benzoxazole (pbx), 2, 2-(2'-hydroxyphenyl)-benzothiazole (pbt), 3; tren = tris(2-aminoethyl)amine), are prepared by self-assembly reaction and structurally characterized. Theoretical DFT simulations are carried out to reproduce the features of their crystal structures and their spectroscopic and photophysic properties. The three complexes are moderately luminescent at room temperature both in acetonitrile solution and in the solid state. The simulations indicate that the absorption spectrum is dominated by two well-defined transitions, and the electronic density concentrates in three MOs around the benzazole ligands. The Stokes shifts of the emission spectra of complexes 1-3 are determined by optimizing the electronic excited state.
authors.affiliation: Departamento de Química Física, Universidad de Murcia , E-30071 Murcia, Spain.
authors.forename: Javier
authors.initials: J
authors.lastname: Cerezo
authors.affiliation: Departamento de Química Física, Universidad de Murcia , E-30071 Murcia, Spain.
authors.forename: Alberto
authors.initials: A
authors.lastname: Requena
authors.affiliation: Departamento de Química Física, Universidad de Murcia , E-30071 Murcia, Spain.
authors.forename: José
authors.initials: J
authors.lastname: Zúñiga
authors.affiliation: Departamento de Química Inorgánica, Universidad de Murcia , E-30071 Murcia, Spain.
authors.forename: María José
authors.initials: MJ
authors.lastname: Piernas
authors.affiliation: Departamento de Química Inorgánica, Universidad de Murcia , E-30071 Murcia, Spain.
authors.forename: M Dolores
authors.identifier: http://orcid.org/0000-0002-1446-8232
authors.initials: MD
authors.lastname: Santana
authors.affiliation: Departamento de Ingeniería Minera, Geológica y Cartográfica, Área de Química Inorgánica, Universidad Politécnica de Cartagena , E-30203 Cartagena, Spain.
authors.forename: José
authors.initials: J
authors.lastname: Pérez
authors.affiliation: Departamento de Ingeniería Minera, Geológica y Cartográfica, Área de Química Inorgánica, Universidad Politécnica de Cartagena , E-30203 Cartagena, Spain.
authors.forename: Luís
authors.initials: L
authors.lastname: García