%0 Journal Article %T Influence of structural changes on photophysical properties of terpyridine derivates: Experimental studies and theoretical calculations %+ Departamento de Química Analítica e Inorgánica %+ Universidad de Concepción - University of Concepcion [Chile] %+ Universidad Andrés Bello [Santiago] (UNAB) %+ Institut des Sciences Chimiques de Rennes (ISCR) %A Toledo, D. %A Brovelli, F. %A Soto-Delgado, J. %A Peña, O. %A Pivan, J.-Y. %A Moreno, Y. %Z CNRS, Centre National de la Recherche Scientifique %Z 1130433, FONDECYT, Fondo Nacional de Desarrollo Científico y Tecnológico %Z 21120148, CONICYT, Consejo Nacional de Innovación, Ciencia y Tecnología %Z DI-773-15R, UNAB, Universidad Autónoma de Bucaramanga %Z UDEC-VRID 216.412.049–1.0, UdeC, Universidad de Concepción %Z Université de Rennes 1 %< avec comité de lecture %@ 0022-2860 %J Journal of Molecular Structure %I Elsevier %V 1153 %P 282-291 %8 2018 %D 2018 %R 10.1016/j.molstruc.2017.10.011 %K Density functional theory %K Chelation %K Ligands %K Nuclear magnetic resonance spectroscopy %K Single crystals %K Spectroscopic analysis %K Substitution reactions %K X ray diffraction analysis %K 13C NMR spectroscopy %K Electrochemical behaviors %K One-pot procedures %K Photophysical properties %K Single crystal X-ray diffraction analysis %K Theoretical calculations %K Spectroscopic method %K Crystal structure %K Solvothermal synthesis %Z Chemical Sciences/Organic chemistry %Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles %X Four terpyridine ligands containing different aryl substituents 4'-(4-quinolinyl)-3,2':6′,3″-terpyridine (3-qtpy), 4'-(4-quinolinyl)-2,2':6′,2″-terpyridine (2-qtpy), 4'-(3-methyl-2-thienyl)-4,2':6′,4″-terpyridine (4-stpy) and 4'-(3-methyl-2-thienyl)-2,2':6′,2″-terpyridine (2-stpy) were synthesized in a one-pot procedure and characterized by elemental analysis, FT-IR and 1H- and 13C NMR spectroscopy. Additionally, the 2-stpy structure was confirmed by single crystal X-ray diffraction analysis. The influence of the N-position in the tpy and aryl substituents on the photophysical properties was systematically investigated by spectroscopic methods and simulated by density functional theory (DFT and TD-DFT) calculations. Thermal stability was observed until about 280 °C, making these kind of ligands interesting candidates for their use as complex ligands, which are obtained by solvothermal synthesis under temperatures of about 180 °C. The electrochemical behavior was also investigated. All molecules show irreversible anodic and cathodic voltammetric peaks in organic medium. %G English %2 https://univ-rennes.hal.science/hal-01639696/document %2 https://univ-rennes.hal.science/hal-01639696/file/Moreno%20-%20Influence%20of%20structural%20changes%20on%20photophysical.pdf %L hal-01639696 %U https://univ-rennes.hal.science/hal-01639696 %~ UNIV-RENNES1 %~ CNRS %~ INSA-RENNES %~ ENSC-RENNES %~ ISCR %~ ISCR-CSM %~ STATS-UR1 %~ UR1-SPM %~ 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