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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2013

Methodological keys for accurate pK(a)* simulations

Ymene Houari
  • Fonction : Auteur
Adele D. Laurent

Résumé

Photoacids have a stronger propensity to give protons in their excited state than in their ground state which is a key feature for developing new material properties. Experimentally the determination of the excited state dissociation constants (pK(a)*) remains challenging as the lifetime of the photoacid, in its excited state, is too small. The present article establishes several protocols using the latest developments of the PCM-TD-DFT formalism e. g. both the corrected linear response (cLR) and state specific (SS) approaches. Equilibrium (eq) and non-equilibrium (neq) limits of the implicit solvent have been compared and we highlight that the SS-TD-DFT formalism provides figures in good agreement with experimental data once the eq limit is combined with the Born-Haber cycle or when the neq is used with the Foster cycle using absorption rather than emission transition energies.
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Dates et versions

hal-01389025 , version 1 (27-10-2016)

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Ymene Houari, Denis Jacquemin, Adele D. Laurent. Methodological keys for accurate pK(a)* simulations. Physical Chemistry Chemical Physics, 2013, 15 (28), pp.11875-11882. ⟨10.1039/c3cp50791b⟩. ⟨hal-01389025⟩
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