Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools
International audience; The rational design of fluorophores with enhanced absorption/emission properties increasingly relies on theoretical chemistry, as new ab initio methods suited for electronically excited-states reduce the gap between calculated and experimental results. In this framework, Time-Dependent Density Functional Theory (TD-DFT) emerges as an attractive option as it often provides accurate results at a moderate computational cost. Here, we perform a TD-DFT-SOS-CIS(D) study of a panel of 18 borondifluoride β-diketonate complexes that can be classified as: curcuminoids, hemicurcuminoids, their ethynylene analogues, and 2′-hydroxy-chalcones. First, we reproduce the experimental …
Atom Transfer Radical Addition Catalyzed by Ruthenium–Arene Complexes Bearing a Hybrid Phosphine–Diene Ligand
International audience; The synthesis and characterization of a series of arene ruthenium complexes bearing either (3,5-cycloheptadienyl)diphenylphosphine or (cycloheptyl)-diphenylphosphine are reported. Upon irradiation or heating, all these complexes lose their arene ligand but then exhibit a different behavior depending on the nature of the phosphine ligand. (Cycloheptadienyl)phosphine complexes 1 and 3 give a cationic dinuclear Ru complex 5 for which the two Ru atoms are bridged by three chlorido ligands and flanked by two tridendate (cycloheptadienyl)phosphines. (Cycloheptyl)-diphenylphosphine complexes 2 and 4 undergo arene exchange when toluene is used as solvent or degrade in dithlo…
Design of a multifunctionalizable BODIPY platform for the facile elaboration of a large series of gold(i)-based optical theranostics.
A simple trifunctional BODIPY platform was designed. The high potential of this platform was validated via the elaboration of twelve optical theranostics. More specifically, we reported on the synthesis, the characterization, the photophysical properties, and the evaluation of the hydrophilicity properties of the different BODIPY derivatives, as well as a theoretical rationalization of the intriguing chemical behavior of some of them. The antiproliferative evaluation and confocal imaging of the different compounds in three human and murine cancer cell lines were performed and analysed, along with the measurement of gold(I) uptake in one cancer cell line via ICP-MS.
Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools
Using a computational approach combining the Time-Dependent Density Functional Theory (TD-DFT) and the second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of nor-dihydroxanthene (DHX)-hemicyanine fused dyes. First we compare the theoretical and experimental 0-0 energies for a set of 14 known synthetic compounds and show that a remarkable agreement between theory and experiment is obtained when a suitable environmental model is selected. In addition, we obtain vibrationally-resolved spectra for several compounds and theory also accurately reproduces the experimental band shapes. We show that the electronic transitions in nor-DHX-based fluoro…
CCDC 1578513: Experimental Crystal Structure Determination
Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851
CCDC 1578514: Experimental Crystal Structure Determination
Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851
CCDC 1825949: Experimental Crystal Structure Determination
Related Article: Jacques Pliquett, Souheila Amor, Miguel Ponce-Vargas, Myriam Laly, Cindy Racoeur, Yoann Rousselin, Franck Denat, Ali Bettaïeb, Paul Fleurat-Lessard, Catherine Paul, Christine Goze, Ewen Bodio|2018|Dalton Trans.|47|11203|doi:10.1039/C8DT02364F
CCDC 1578510: Experimental Crystal Structure Determination
Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851
CCDC 1825950: Experimental Crystal Structure Determination
Related Article: Jacques Pliquett, Souheila Amor, Miguel Ponce-Vargas, Myriam Laly, Cindy Racoeur, Yoann Rousselin, Franck Denat, Ali Bettaïeb, Paul Fleurat-Lessard, Catherine Paul, Christine Goze, Ewen Bodio|2018|Dalton Trans.|47|11203|doi:10.1039/C8DT02364F
CCDC 1578511: Experimental Crystal Structure Determination
Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851
CCDC 1578512: Experimental Crystal Structure Determination
Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851
CCDC 1825951: Experimental Crystal Structure Determination
Related Article: Jacques Pliquett, Souheila Amor, Miguel Ponce-Vargas, Myriam Laly, Cindy Racoeur, Yoann Rousselin, Franck Denat, Ali Bettaïeb, Paul Fleurat-Lessard, Catherine Paul, Christine Goze, Ewen Bodio|2018|Dalton Trans.|47|11203|doi:10.1039/C8DT02364F
CCDC 1825952: Experimental Crystal Structure Determination
Related Article: Jacques Pliquett, Souheila Amor, Miguel Ponce-Vargas, Myriam Laly, Cindy Racoeur, Yoann Rousselin, Franck Denat, Ali Bettaïeb, Paul Fleurat-Lessard, Catherine Paul, Christine Goze, Ewen Bodio|2018|Dalton Trans.|47|11203|doi:10.1039/C8DT02364F
CCDC 1578509: Experimental Crystal Structure Determination
Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851