title: Tricarbonylrhenium complexes from 2-pyridyl-1,2,3-triazole ligands bearing a 4-substituted phenyl arm: a combined experimental and theoretical study.
abstract: Three new pyridyltriazole ligands (named pyta) bearing a 4-substituted phenyl arm (nitro- (2a), chloro- (2b) or aminophenyl (2c) moiety) have been synthesized using a convenient click chemistry strategy. The corresponding tricarbonylrhenium complexes 3a, 3b and 3c were prepared and fully characterized by means of NMR, IR and mass spectrometry, as well as X-ray crystallography for two of them (3a and 3b). The direct connection of a 4-substituted phenyl arm at the N1 position of the triazolyl ring has a significant influence on the geometry of both, the ligands and their corresponding Re-complexes. The dominant structural feature of these complexes concerns the crystal cohesion. Slip-stacked π-π interactions between two molecules of the complex were observed for 3a and 3b probably resulting from the co-planarity of the organic framework. Furthermore, a combined experimental study and DFT calculations showed that the nature of the pendant arm (X = NO2, NH2 or Cl) could affect the electronic properties of the Re-complexes. If the chloro- or aminophenyl moieties unmodified the photo-physical properties of the complexes 3b and 3c, the presence of a nitrophenyl arm for the complex 3a quenched the luminescence, due to a high probability of non-radiative deactivation.
authors.affiliation: Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland. mwolff@us.edu.pl
authors.forename: Mariusz
authors.initials: M
authors.lastname: Wolff
authors.forename: Luc
authors.initials: L
authors.lastname: Munoz
authors.forename: Alison
authors.initials: A
authors.lastname: François
authors.forename: Chantal
authors.initials: C
authors.lastname: Carrayon
authors.forename: Achour
authors.initials: A
authors.lastname: Seridi
authors.forename: Nathalie
authors.initials: N
authors.lastname: Saffon
authors.forename: Claude
authors.initials: C
authors.lastname: Picard
authors.forename: Barbara
authors.initials: B
authors.lastname: Machura
authors.forename: Eric
authors.initials: E
authors.lastname: Benoist
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012211:Rhenium / Q000737:chemistry*; D014230:Triazoles / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D014230:Triazoles; D012211:Rhenium