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RESEARCH PRODUCT
Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools
Jean-alexandre RichardIsabelle NavizetDenis JacqueminPaul Fleurat-lessardAnthony RomieuAnthony RomieuBoris Le GuennicMiguel Ponce-vargasMiguel Ponce-vargasCloé Azariassubject
Physics010304 chemical physicsSeries (mathematics)Near-infrared spectroscopyGeneral Physics and Astronomy010402 general chemistry01 natural sciencesMolecular physicsSpectral line3. Good health0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryDipoleCoupled clusterAtomic electron transition[ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry0103 physical sciencesFirst principleDensity functional theoryPhysical and Theoretical ChemistryComputingMilieux_MISCELLANEOUSdescription
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 fluorophores are associated with small variations of the dipole moments but large oscillator strengths. Using various chemical strategies, we design a series of compounds with red-shifted 0-0 energies.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-05-07 |