In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches

Aurélie Plaquet, Maxime Guillaume, Benoît Champagne, Frédéric Castet, Laurent Ducasse, Jean Luc Pozzo, Vincent Rodriguez

Research output: Contribution to journalArticle

Abstract

Time-dependent Hartree-Fock and Møller-Plesset second-order calculations have been used to unravel the relationships between structure and first hyperpolarizability in spiropyran/merocyanine couples and therefore to design efficient second-order nonlinear optical switching compounds. Large first hyperpolarizabilities for the merocyanine form as well as large contrasts of first hyperpolarizability have been obtained when, on the same species, (i) substituents at R1 and R2 positions on the phenolate ring of the merocyanine form are strong acceptor and donor substituents, respectively, (ii) the ethylenic bridge is substituted by donor groups, (iii) the other aromatic part of the system is benzimidazolo rather than indolino or benzothiazolo, and (iv) strong donor substituents are placed on the benzimidazolo moiety.

Original languageEnglish
Pages (from-to)6223-6232
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume10
Issue number41
DOIs
Publication statusPublished - 27 Oct 2008

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