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Article Dans Une Revue Computational and Theoretical Chemistry Année : 2014

Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models

Résumé

In this contribution, we have combined Time-Dependent Density Functional Theory with both implicit solvation using variations of the well-known Polarisable Continuum Model (Linear-Response, corrected Linear-Response and State-Specific schemes) and explicit solvation approaches, to investigate the solva-tochromic shifts undergone by three recently synthesised dyes. These dyes, an aza-BODIPY, a BODIPY and a so-called NBO fluorophore all present excited-states developing a significant cyanine-like character, that is known to be challenging for density-based theories. Our investigation reveals dramatic influence of the selected environmental model on both the predicted sign and amplitude of the solvent shifts. The impact of solvation on the 0-0 energies and vibronic band shapes is also discussed and comparisons with experimental data are performed. (C) 2014 Elsevier B.V. All rights reserved.
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hal-01389012 , version 1 (27-10-2016)

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Siwar Chibani, Denis Jacquemin, Adele D. Laurent. Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models. Computational and Theoretical Chemistry, 2014, 1040 (SI), pp.321-327. ⟨10.1016/j.comptc.2014.03.033⟩. ⟨hal-01389012⟩
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