Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2013

Boranil and related NBO Dyes: Insights From Theory

Résumé

The simulations of excited-state properties, that is, the 0-0 energies and vibronic shapes, of a large panel of fluorophores presenting a NBO atomic sequence have been achieved with a Time-Dependent Density Functional Theory (TD-DFT) approach. We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, ωB97X-D, and ωB97) to the linear-response (LR) and the state specific (SS) Polarizable Continuum Model (PCM) methods in both their equilibrium (eq) and nonequilibrium (neq) limits. We show that the combination of the SS-PCM scheme to a functional incorporating a low amount of exact exchange can yield unphysical values for molecules presenting large increase of their dipole moments upon excitation. We therefore apply a functional possessing a large exact exchange ratio to simulate the properties of NBO dyes, including large dyads.

Fichier non déposé

Dates et versions

hal-00876024 , version 1 (23-10-2013)

Identifiants

Citer

Siwar Chibani, Azzam Charaf-Eddin, Boris Le Guennic, Denis Jacquemin. Boranil and related NBO Dyes: Insights From Theory. Journal of Chemical Theory and Computation, 2013, 9 (7), pp.3127-3135. ⟨10.1021/ct400392r⟩. ⟨hal-00876024⟩
358 Consultations
0 Téléchargements

Altmetric

Partager

  • More