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Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools

Abstract

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 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 also design a series of compounds with red-shifted 0-0 energies.

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Publication details

The article was received on 11 Mar 2018, accepted on 03 Apr 2018 and first published on 03 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01587B
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools

    C. Azarias, M. Ponce Vargas, I. Navizet, P. Fleurat-Lessard, A. Romieu, B. Le Guennic, J. Richard and D. Jacquemin, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01587B

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