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Nonlinear optical properties of spirocyclohexadine photochromes: insights from DFT calculations

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Abstract

The second-order nonlinear optical properties of 1,3-indandione-derived spirocyclohexadine compounds, a new class of photochromes showing sensitivity to both UV and visible lights, are investigated by means of density functional theory. The calculations predict that these compounds should display a large first hyperpolarizability variation upon commutation between their cyclic spiropyran and their merocyanine form. We also show that significant enhancement of the NLO response of the merocyanine form, as well as of the NLO contrast, can be achieved by means of appropriate chemical substitution, which makes these derivatives highly appealing for potential use in photo-responsive NLO devices.

Graphical abstract: Nonlinear optical properties of spirocyclohexadine photochromes: insights from DFT calculations

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Publication details

The article was received on 30 Jul 2019, accepted on 06 Sep 2019 and first published on 10 Sep 2019


Article type: Paper
DOI: 10.1039/C9PP00312F
Photochem. Photobiol. Sci., 2019, Advance Article

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    Nonlinear optical properties of spirocyclohexadine photochromes: insights from DFT calculations

    C. Tonnelé and F. Castet, Photochem. Photobiol. Sci., 2019, Advance Article , DOI: 10.1039/C9PP00312F

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