Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations-Reference-Cited by-同舟云学术

Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

Published:2024 Issue:18 Volume:26 Page:13639-13654
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dellai Angela¹^ORCID,Naim Carmelo¹²^ORCID,Cerezo Javier³^ORCID,Prampolini Giacomo⁴^ORCID,Castet Frédéric¹^ORCID

Affiliation:

1. Univ. Bordeaux, CNRS, Bordeaux INP, Institut des Sciences Moléculaires, UMR 5255, F-33400 Talence, France

2. Donostia International Physics Center (DIPC), Manuel Lardizabal Ibilbidea 4, 20018 Donostia, Euskadi, Spain

3. Departamento de Química and Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain

4. Consiglio Nazionale delle Ricerche, CNR-ICCOM, Pisa, Italy

Abstract

The second-order nonlinear optical (NLO) responses of a donor–acceptor stenhouse adduct (DASA) are investigated by using a computational approach combining molecular dynamics simulations and density functional theory (DFT) calculations.

Funder

Agence Nationale de la Recherche

Euskal Herriko Unibertsitatea

Donostia International Physics Center

Ministerio de Universidades

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00310A

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4. Unraveling the Photoswitching Mechanism in Donor–Acceptor Stenhouse Adducts

5. Photochromic switching behaviour of donor–acceptor Stenhouse adducts in organic solvents