Toward a Better Understanding of Absorption and Emission Properties of borondifluoride b-diketonate complexes via TD-DFT Methodologies
Miguel Ponce Vargas(1),*, Boris Le Guennic(1).
(1) Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, 263 Avenue du Général Leclerc, 35042 Rennes Cedex, France.
*firstname.lastname@example.org, Tel: +33 (0) 188.8.131.52.41, Fax: +33 (0) 184.108.40.206.40
The rational design of chromophores with enhanced absorption/emission properties, increasingly relies on theoretical chemistry, as novel approaches arise shortening the gap between calculated results and experimental data. In this sense, Time-Dependent Density Functional Theory (TD-DFT) emerges as an attractive alternative as it balances very well accuracy and computational cost. Bearing this in mind, here we perform a TD-DFT study of the relationship between aborption/emission properties and structural features of five families of borondifluoride b-diketonate complexes: curcumine, hemicurcumine, 1-hydroxy-1,2,3,4-tetrahydronaphthalene, phenol, and 1-hydroxynaphthalene derivatives. We calculate the absorption/emission maxima and absorption fluorescence crossing points, according to the adiabatic scheme, including solvent effects through the state-specific and corrected linear response approaches. Additionally, to have a better understanding of the charge transfer occurring during the excitations, we represent graphically the difference between the total densities of the excited and ground states. The aim of this research is to provide new insights into the design of chromophores with potential applications as luminescent sensors and additionally challenge the reliability of the adiabatic approach with this new series of molecules.].
 Kim, E.; Felouat, A.; Zaborova, E.; Ribierre, J.-C.; Wu, J. W.; Senatore, S.; Matthews, C.; Lenne, P.-F.; Baffert, C.; Karapetyan, A.; Giorgi, M.; Jacquemin, D.; Ponce-Vargas, M.; Le Guennic, B.; Fages, F.; D’Aléo, A. Org. Biomol. Chem. 14, (2016) 1311-1324.
 Kamada, K.; Namikawa, T.; Senatore, S.; Matthews, C.; Lenne, P.-F.; Maury, O.; Andraud, C.; Ponce-Vargas, M.; Le Guennic, B.; Jacquemin, D.; Agbo, P.; D. An, D.; Gauny, S. S.; Liu, X.; Abergel, R. J.; Fages, F.; D’Aléo, A. Chemistry – A European Journal 22 (2016) 5219-5232.