title: Theoretical approaches for predicting the color of rigid dyes in solution.
abstract: Aiming at developing an affordable and easily implementable computational protocol for routine prediction of spectral properties of rigid molecular dyes, density functional theory, and time-dependent density functional theory were used in conjunction with a vibronic coupling scheme for band shape estimate. To predict the perceived color of molecules in solution, a model has been setup linking the UV-vis spectra predicted at ab initio level to the L*a*b* colorimetric parameters. The results show that a mixed protocol, implying the use of a global hybrid functional for the prediction of adiabatic energy differences and a range separated hybrid for the prediction of potential energy curvature, allows perceived colors to be quantitatively predicted, as demonstrated by the comparison of L*a*b* colorimetric parameters obtained from computed and experimental spectra. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris, Paris, 75005, France.
authors.forename: Stefania
authors.initials: S
authors.lastname: Di Tommaso
authors.affiliation: Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris, Paris, 75005, France.
authors.forename: Diane
authors.initials: D
authors.lastname: Bousquet
authors.affiliation: L'Oréal, Research and Innovation, 1 Avenue Eugène Schueller, 93601 Aulnay-sous-Bois, France.
authors.forename: Delphine
authors.initials: D
authors.lastname: Moulin
authors.affiliation: L'Oréal, Research and Innovation, 1 Avenue Eugène Schueller, 93601 Aulnay-sous-Bois, France.
authors.forename: Frédéric
authors.initials: F
authors.lastname: Baltenneck
authors.affiliation: L'Oréal, Research and Innovation, 1 Avenue Eugène Schueller, 93601 Aulnay-sous-Bois, France.
authors.forename: Priscilla
authors.initials: P
authors.lastname: Riva
authors.affiliation: L'Oréal, Research and Innovation, 1 Avenue Eugène Schueller, 93601 Aulnay-sous-Bois, France.
authors.forename: Hervé
authors.initials: H
authors.lastname: David
authors.affiliation: L'Oréal, Research and Innovation, 1 Avenue Eugène Schueller, 93601 Aulnay-sous-Bois, France.
authors.forename: Aziz
authors.initials: A
authors.lastname: Fadli
authors.affiliation: L'Oréal, Research and Innovation, 1 Avenue Eugène Schueller, 93601 Aulnay-sous-Bois, France.
authors.forename: Jérôme
authors.initials: J
authors.lastname: Gomar
authors.affiliation: Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris, Paris, 75005, France.
authors.forename: Ilaria
authors.identifier: 0000-0002-5391-4522
authors.initials: I
authors.lastname: Ciofini
authors.affiliation: Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris, Paris, 75005, France.|Institut Universitaire de France, 103 Boulevard Saint Michel, Paris, F-75005, France.
authors.forename: Carlo
authors.identifier: 0000-0002-2638-2735
authors.initials: C
authors.lastname: Adamo
keywords: colorimetric parameters; rigid dyes; spectral prediction; time-dependent density functional theory; vibronic coupling