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Article Dans Une Revue Journal of Molecular Modeling Année : 2016

Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions

Adèle Laurent
Edwin Otten
  • Fonction : Auteur

Résumé

In this work, we investigate the ground- and excited-state structures as well as the optical properties of a series of five formazanate dyes using state-of-the-art density-based and wavefunction-based methods. The present work is the first to evaluate the properties of formazanate-BF2 dyes with wavefunction-correlated schemes. Firstly, we show that CC2 provides more twisted ground-state geometries than DFT while both approaches lead to planar excited-state structures. Secondly, we demonstrate that the differences between the transition energies computed at TD-DFT, CIS(D), SOS-CIS(D), ADC(2), and CC2 levels are large and that the optical spectra also significantly depend on the selected geometries. Indeed, CC2 fluorescence energies computed on TD-DFT structures significantly differ from their full-CC2 counterparts. Thirdly, we discuss the importance of solvent effects evaluated with various continuum models. Fourthly, we provide comparisons with experiment. © 2016, Springer-Verlag Berlin Heidelberg.

Dates et versions

hal-01625524 , version 1 (27-10-2017)

Identifiants

Citer

Adele D. Laurent, Adèle Laurent, Edwin Otten, Boris Le Guennic, Denis Jacquemin. Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions. Journal of Molecular Modeling, 2016, 22 (11), pp.263. ⟨10.1007/s00894-016-3126-6⟩. ⟨hal-01625524⟩
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