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A qualitative model to identify non-radiative decay channels: the spiropyran as case study

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Abstract

A new descriptor tool enabling to qualitatively identify excited-state potential energy regions with high decay probability is here disclosed and applied to analyze a photoinduced ring-opening reaction already well characterized from the experimental and theoretical point of view. The analysis based on such descriptor allows one to highlight a high probability of excited-state deactivation within the Franck–Condon region, in agreement with experiments, and to qualitatively indentify the main mechanisms providing efficient pathways of photoreactivity.

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Author information

Author notes

  1. Marika Savarese

    Present address: CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163, Genoa, Italy

Authors and Affiliations

  1. Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di M.S.Angelo, Via Cintia, 80126, Naples, Italy

    Marika Savarese, Umberto Raucci & Nadia Rega

  2. Italian Institute of Technology, IIT@CRIB Center for Advanced Biomaterials for Healthcare, Largo Barsanti e Matteucci, 80125, Naples, Italy

    Marika Savarese, Paolo Antonio Netti & Nadia Rega

  3. Laboratoire d’Electrochimie, Chimie des Interfaces et Modelisation pour l’Energie, CNRS UMR-7575, Ecole Nationale Supérieure de Chimie de Paris, Chimie ParisTech, 11 rue P. et M. Curie, 75231, Paris Cedex 05, France

    Carlo Adamo & Ilaria Ciofini

  4. Institut Universitaire de France, 103 Bd Saint-Michel, 75005, Paris, France

    Carlo Adamo

Authors
  1. Marika Savarese
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  2. Umberto Raucci
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  3. Paolo Antonio Netti
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  4. Carlo Adamo
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  5. Nadia Rega
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  6. Ilaria Ciofini
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Corresponding authors

Correspondence to Nadia Rega or Ilaria Ciofini.

Additional information

Published as part of the special collection of articles “Health & Energy from the Sun.”

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Savarese, M., Raucci, U., Netti, P.A. et al. A qualitative model to identify non-radiative decay channels: the spiropyran as case study. Theor Chem Acc 135, 211 (2016). https://doi.org/10.1007/s00214-016-1966-x

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  • DOI: https://doi.org/10.1007/s00214-016-1966-x

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