Chibani, Siwar; Jacquemin, Denis; Laurent, Adele D.
Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1040:321-327, JUL 15 2014

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.

DOI:10.1016/j.comptc.2014.03.033

Find full text with Google Scholar.