DataVXThe Journal of Physical Chemistry CPaper
journal article·2018-11-15Open access

Dynamical Behavior and Second Harmonic Generation Responses in Acido-Triggered Molecular Switches

Kornelia Pielak, Claire Tonnelé, Lionel Sanguinet, Elena Cariati, Stefania Righetto, Luca Muccioli, Frédéric Castet, Benoît Champagne

The Journal of Physical Chemistry C· Volume 122· Issue 45
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Source abstract

Abstract

Second-order nonlinear optical molecular switches are systems displaying marked variations of their second harmonic generation (SHG) responses upon external stimulation. In this article, we combine a multiscale computational method and experimental characterizations to provide a full description of the SHG responses of molecular switches built from the association of the indolino-oxazolidine unit to a bithiophene donor. In chloroform solutions, the addition of trifluoroacetic acid triggers the switching from a neutral closed form to a protonated open form, making an ion pair with the trifluoroacetate counterion and induces a strong enhancement of the SHG responses. The numerical simulations (i) evidence how the large and rapid thermally induced geometrical fluctuations lead to broadening the SHG responses distributions, making even difficult the determination of their sign, (ii) rationalize the variations of these responses as a function of the closure/opening of the oxazolidine ring and of the nature of its chemical substitution, and (iii) call into question common assumptions employed when analyzing the experimental SHG responses.
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Research context

OpenAlex topics: Spectroscopy and Quantum Chemical Studies · Photoreceptor and optogenetics research · Nonlinear Optical Materials Research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Université de Bordeaux, Institut des Sciences Moléculaires, UMR 5255 CNRS, cours de la Libération 351, F-33405 Talence Cedex, France

Theoretical Chemistry Lab, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, University of Namur, rue de Bruxelles, 61, B-5000 Namur, Belgium

Laboratoire Moltech-Anjou, Université d’Angers, UMR 6200 CNRS, 2 Boulevard Lavoisier, F-49045 Angers Cedex, France

Department of Chemistry, Università degli Studi di Milano and ISTM-CNR, via Golgi 19, 20133 Milano, Italy

Department of Industrial Chemistry “Toso Montanari”, University of Bologna, Viale Risorgimento 4, 40136 Bologna, Italy

Funding

Programme IdEx Bordeaux - LAPHIA · F.R.S.-FNRS · Walloon Region · Francqui Foundation · R?gion aquitaine · University of Namur · Conseil R?gional d'Aquitaine and the French Ministry of Research and Technology

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