title: Full cLR-PCM calculations of the solvatochromic effects on emission energies.
abstract: We compare the solvatochromic shifts measured experimentally and obtained theoretically for the emission of several substitued fluorophores (indole, benzofurazan, naphthalimide…). Our theoretical protocol relies on time-dependent density functional theory and uses several variations of the polarisable continuum model. In particular, we compare the merits of the linear-response and the corrected linear response approaches, the latter being used for both energetic and structural calculations. It turns out that performing fully-consistent corrected linear response calculations yields the smallest mean signed and absolute errors for the solvatochromic shifts, although optimizing the excited-state structures at the linear-response level only induces limited increase of the average deviations. In contrast, for auxochromic effects, the average errors provided by the two solvation models are very similar.
authors.affiliation: Chimie Et Interdisciplinarité, Synthèse, Analyse, Modélisation (CEISAM), UMR CNRS no. 6230, BP 92208, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, Cedex 3, France. denis.jacquemin@univ-nantes.fr.
authors.forename: Siwar
authors.initials: S
authors.lastname: Chibani
authors.forename: Šimon
authors.initials: Š
authors.lastname: Budzák
authors.forename: Miroslav
authors.initials: M
authors.lastname: Medved'
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin