title: Nonlinear optical properties of flavylium salts: a quantum chemical study.
abstract: Ab initio calculations have been carried out to unravel the relationships between the structure and the first hyperpolarizability in flavylium derivatives, with the aim to design efficient second-order nonlinear optical (NLO) switching compounds. Large contrasts of the first hyperpolarizability have been obtained along the pH-controlled and photoinduced transformations for specific combinations of chemical substituents in the 4'- and 7-positions, which demonstrates that these multistate systems should behave as highly efficient molecular NLO switches.
authors.affiliation: Institut des Sciences Moléculaires, Université de Bordeaux, 351 Cours de la Libération, F-33405 Talence, France.
authors.forename: Elena
authors.initials: E
authors.lastname: Bogdan
authors.forename: Léa
authors.initials: L
authors.lastname: Rougier
authors.forename: Laurent
authors.initials: L
authors.lastname: Ducasse
authors.forename: Benoît
authors.initials: B
authors.lastname: Champagne
authors.forename: Frédéric
authors.initials: F
authors.lastname: Castet