%0 Journal Article %T Spectroscopic, structural, electrochemical and computational studies of some new 2-thienyl-containing β-diketonate complexes of cobalt(II), nickel(II) and copper(II) %+ Institut des Sciences Chimiques de Rennes (ISCR) %+ Laboratorio de Quimica Inorganica %+ Laboratorio de Quimica Inorganica %A Ahumada, G. %A Fuentealba, M. %A Roisnel, T. %A Kahlal, S. %A Córdova, R. %A Carrillo, D. %A Saillard, J.-Y. %A Hamon, J.-R. %A Manzur, C. %Z CNRS, Centre National de la Recherche Scientifique %Z 1140903, FONDECYT, Fondo Nacional de Desarrollo Científico y Tecnológico %Z N°21120098, CONICYT, Consejo Nacional de Innovación, Ciencia y Tecnología %Z PUCV, Pontificia Universidad Católica de Valparaíso %Z Université de Rennes 1 %< avec comité de lecture %@ 0022-2860 %J Journal of Molecular Structure %I Elsevier %V 1150 %P 531-539 %8 2017 %D 2017 %R 10.1016/j.molstruc.2017.09.018 %K Cobalt(II) %K DFT and TD-DFT calculations %K Diketonate complex %K Nickel(II) and copper(II) %K Single-crystal X-ray diffraction %K Thiophene %Z Chemical SciencesJournal articles %X In this work, we present the synthesis of the unsymmetrical β-diketone 1-(2-thienyl)-3-(4-fluorophenyl)-propane-1,3-dione (HL) and its corresponding Co(II), Ni(II) and Cu(II) bis(β-diketonato) complexes 1–3, respectively. The four new compounds were isolated in good yields (65–70%), and characterized by mass spectrometry, elemental analysis, FT-IR and UV–Vis spectroscopy and, in the case of HL, by 1H, 13C and 19F NMR spectroscopy. In addition, the molecular identities and the geometries of the β-diketone HL and complex 3 were confirmed by X-ray diffraction analysis. The dicarbonyl derivative HL does exist as the diketo tautomeric form in DMSO solution and as its keto-enol tautomer in the solid-state with the –OH group adjacent to the 4-fluorophenyl unit. The keto-enol isomer was computed to be more stable by 8.2 kcal/mol in free energy at room temperature. In 3, the Cu(II) center adopts a perfect square-planar geometry. Two reduction processes were observed in the cyclovoltammogram of 3 at −1.30 and −1.80 V vs. Fc/Fc+, with copper deposit on the surface of the electrode. DFT and TD-DFT calculations on HL and complex 3 allow rationalizing their stability, bonding and properties. © 2017 Elsevier B.V. %G English %L hal-01619419 %U https://univ-rennes.hal.science/hal-01619419 %~ UNIV-RENNES1 %~ CNRS %~ INSA-RENNES %~ ENSC-RENNES %~ ISCR %~ SCR-CD %~ ISCR-OMC %~ ISCR-CTI %~ STATS-UR1 %~ UR1-SPM %~ ISCR-PRATS %~ INC-CNRS %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UNIV-RENNES %~ TEST-UR-CSS %~ UNIV-RENNES %~ INSA-GROUPE %~ TEST-HALCNRS %~ UR1-MMS %~ TEST2-HALCNRS