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Article Dans Une Revue Chemical Physics Letters Année : 2013

TD-DFT study of the pK(a)* for coumarins

Ymene Houari
  • Fonction : Auteur
Adele D. Laurent

Résumé

The excited state acid dissociation constants (pK(a)*) of a panel of five coumarins have been studied using several PCM-TD-DFT protocols including both vibrational and state-specific (SS) effects. The pK(a)* have been calculated using the excited state thermodynamical cycle and the Forster cycle. For this set of compounds the addition of explicit water molecules does not improve the computed acidity constants computed with the thermodynamical cycle. However, the addition of explicit water molecules to the PCM model apparently improves the quality of the optical spectra and hence the Forster estimates. State specific effects do not bring significant improvements in this case. (C) 2013 Elsevier B.V. All rights reserved.

Dates et versions

hal-01389027 , version 1 (27-10-2016)

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Citer

Ymene Houari, Denis Jacquemin, Adele D. Laurent. TD-DFT study of the pK(a)* for coumarins. Chemical Physics Letters, 2013, 583, pp.218-221. ⟨10.1016/j.cplett.2013.08.002⟩. ⟨hal-01389027⟩
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