Issue 20, 2023

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
16 Feb 2023
Accepted
07 May 2023
First published
08 May 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 13978-13988

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

C. Naim, R. Vangheluwe, I. Ledoux-Rak, B. Champagne, C. Tonnelé, M. Blanchard-Desce, E. Matito and F. Castet, Phys. Chem. Chem. Phys., 2023, 25, 13978 DOI: 10.1039/D3CP00750B

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