title: Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)-triphenylphosphane complex based on trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline.
abstract: The possibility of using less expensive and nontoxic metals, such as copper, as substitutes for more expensive heavy metals in the synthesis of new transition-metal complexes to be used as sensitizers in dye-sensitized solar cells (DSSCs) has stimulated research in this field. The novel photoluminescent copper(I) complex bis(triphenylphosphane-κP)[trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-κ2N2,N3]copper(I) hexafluorophosphate, [CuI(C18H15N5)(C18H15P)2]PF6, has been successfully synthesized and characterized by IR and1H NMR spectroscopy, as well as by single-crystal X-ray diffraction and thermogravimetric analysis. The complex showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV-Vis and fluorescence spectroscopy. Density functional theory (DFT) calculations with dichloromethane as solvent reproduced reasonably well the HOMO and LUMO orbitals of the title compound.
authors.affiliation: Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Fuente de Poseidón y Prol. A. Flores S/N, C.P. 81223, C.U. Los Mochis, Sinaloa, México.
authors.forename: Alberto
authors.initials: A
authors.lastname: Báez-Castro
authors.affiliation: Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Fuente de Poseidón y Prol. A. Flores S/N, C.P. 81223, C.U. Los Mochis, Sinaloa, México.
authors.forename: Jesús
authors.initials: J
authors.lastname: Baldenebro-López
authors.affiliation: Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Fuente de Poseidón y Prol. A. Flores S/N, C.P. 81223, C.U. Los Mochis, Sinaloa, México.
authors.forename: Laura
authors.initials: L
authors.lastname: Ceballos-Mendivil
authors.affiliation: Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, Morelos, México.
authors.forename: Perla P
authors.initials: PP
authors.lastname: Román-Bravo
authors.affiliation: Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, Morelos, México.
authors.forename: Herbert
authors.initials: H
authors.lastname: Höpfl
authors.affiliation: Centro de Graduados e Investigación, Instituto Tecnológico de Tijuana, Apartado Postal 1166, C.P. 22000, Tijuana, Baja California, México.
authors.forename: Valentín
authors.initials: V
authors.lastname: Miranda-Soto
authors.affiliation: Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México.
authors.forename: Daniel
authors.initials: D
authors.lastname: Glossman-Mitnik
authors.affiliation: Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Fuente de Poseidón y Prol. A. Flores S/N, C.P. 81223, C.U. Los Mochis, Sinaloa, México.
authors.forename: Adriana
authors.initials: A
authors.lastname: Cruz-Enríquez
authors.affiliation: Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Fuente de Poseidón y Prol. A. Flores S/N, C.P. 81223, C.U. Los Mochis, Sinaloa, México.
authors.forename: José J
authors.initials: JJ
authors.lastname: Campos-Gaxiola
keywords: crystal structure; density functional theory; imidazoline ligand; mononuclear copper(I) complex; phosphane ligand; photophysical properties