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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
Author(s) -
Báez-Castro Alberto,
Baldenebro-López Jesús,
Ceballos-Mendivil Laura,
Román-Bravo Perla P.,
Höpfl Herbert,
Miranda-Soto Valentín,
Glossman-Mitnik Daniel,
Cruz-Enríquez Adriana,
Campos-Gaxiola José J.
Publication year - 2017
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229617002522
Subject(s) - copper , chemistry , thermogravimetric analysis , hexafluorophosphate , density functional theory , dichloromethane , crystal structure , homo/lumo , spectroscopy , photochemistry , crystallography , solvent , inorganic chemistry , molecule , organic chemistry , computational chemistry , catalysis , ionic liquid , physics , quantum mechanics
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‐κ P )[ trans ‐(±)‐2,4,5‐tris(pyridin‐2‐yl)‐2‐imidazoline‐κ 2 N 2 , N 3 ]copper(I) hexafluorophosphate, [Cu I (C 18 H 15 N 5 )(C 18 H 15 P) 2 ]PF 6 , has been successfully synthesized and characterized by IR and 1 H 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.