Nonlinear optical properties of flavylium salts: A quantum chemical study

Elena Bogdan, Léa Rougier, Laurent Ducasse, Benoît Champagne, Frédéric Castet

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)8474-8479
Number of pages6
JournalJournal of physical chemistry A
Volume114
Issue number32
DOIs
Publication statusPublished - 19 Aug 2010

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