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

Author:

Dellai Angela1ORCID,Naim Carmelo12ORCID,Cerezo Javier3ORCID,Prampolini Giacomo4ORCID,Castet Frédéric1ORCID

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)

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