Electric-field induced second harmonic generation responses of push-pull polyenic dyes: experimental and theoretical characterizations

Carmelo Naim, Raphaël Vangheluwe, Isabelle Ledoux-Rak, Benoît Champagne, Claire Tonnelé, Mireille Blanchard-Desce, Eduard Matito, Frédéric Castet

Research output: Contribution to journalArticlepeer-review

Abstract

The second-order nonlinear optical properties of four series of amphiphilic cationic chromophores involving different push-pull extremities and increasingly large polyenic bridges have been investigated both experimentally, by means of electric field induced second harmonic (EFISH) generation, and theoretically, using a computational approach combining classical molecular dynamics (MD) and quantum chemical (QM) calculations. This theoretical methodology allows to describe the effects of structural fluctuations on the EFISH properties of the complexes formed by the dye and its iodine counterion, and provides a rationale to EFISH measurements. The good agreement between experimental and theoretical results proves that this MD + QM scheme constitutes a useful tool for a rational, computer-aided, design of SHG dyes.

Original languageEnglish
Pages (from-to)13978-13988
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number20
DOIs
Publication statusPublished - 8 May 2023

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