title: Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.
abstract: The photophysical signature of the tautomeric species of the asymmetric (N,N-dimethylanilino)-1,3-diketone molecule are investigated using approaches rooted in density functional theory (DFT) and time-dependent DFT (TD-DFT). In particular, since this molecule, in the excited state, can undergo proton transfer reactions coupled to intramolecular charge transfer events, the different radiative and nonradiative channels are investigated by making use of different density-based indexes. The use of these tools, together with the analysis of both singlet and triplet potential energy surfaces, provide new insights into excited-state reactivity allowing one to rationalize the experimental findings including different behavior of the molecule as a function of solvent polarity.
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163, Genova, Italy. marika.savarese@iit.it.
authors.forename: Marika
authors.initials: M
authors.lastname: Savarese
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163, Genova, Italy.
authors.forename: Éric
authors.initials: É
authors.lastname: Brémond
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163, Genova, Italy.|Institut de Recherche de Chimie Paris IRCP, CNRS-Chimie ParisTech, PSL Research University, 11 rue Pierre et Marie Curie, 75005, Paris, France.|Institut Universitaire de France, 103 Boulevard Saint Michel, 75005, Paris, France.
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
authors.affiliation: Dipartimento di Scienze Chimiche, Università di Napoli 'Federico II', Complesso Universitario di M.S.Angelo, via Cintia, 80126, Napoli, Italy.|Italian Institute of Technology, IIT@CRIB Center for Advanced Biomaterials for Healthcare, Largo Barsanti e Matteucci, 80125, Napoli, Italy.
authors.forename: Nadia
authors.initials: N
authors.lastname: Rega
authors.affiliation: Institut de Recherche de Chimie Paris IRCP, CNRS-Chimie ParisTech, PSL Research University, 11 rue Pierre et Marie Curie, 75005, Paris, France. ilaria.ciofini@chimie-paristech.fr.
authors.forename: Ilaria
authors.initials: I
authors.lastname: Ciofini
keywords: density functional theory; density-based indexes; excited-state proton transfer; time-dependent density functional theory; twisted intramolecular charge transfer