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Theoretical and experimental studies of electronic effects and second-order nonlinear optical properties of some benzenecarbothioates and benzenecarbodithioates

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Abstract

The relative nonlinear efficiency of some conjugated ester, thioester and dithioester molecules was investigated by quantum chemical semi-empirical methods. The results of calculations on ground and excited states properties and on “finite-field” hyperpolarizabilities β allowed to select the best compounds for quadratic nonlinear optics. Some of these molecules were synthesized and the theoretical results were confronted with the experimental NLO response obtained by β EFISH measurements. It was concluded from this analysis that the dithioester substituent represents an interesting electron-accepting group for applications in nonlinear optics and can be used instead of the nitro group.

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Authors and Affiliations

  1. Laboratoire de Physicochimie Analytique et Théorique, Ecole Nationale Supérieure de Chimie de Rennes (E.N.S.C.R.), Avenue du Général Leclerc, F-35700, Rennes, France

    Alain Botrel, André Darchen & Brigitte Negroni

  2. Département d'Electronique Quantique et Moléculaire, URA CNRS 250, FRANCE TELECOM, Centre National d'Etudes des Télécommunications, Paris B, 196 avenue Henri Ravera, BP107, F-92225, Bagneux Cedex, France

    Isabelle Ledoux & Joseph Zyss

Authors
  1. Alain Botrel
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  2. André Darchen
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  3. Brigitte Negroni
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  4. Isabelle Ledoux
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  5. Joseph Zyss
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Correspondence to: A. Botrel

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Botrel, A., Darchen, A., Negroni, B. et al. Theoretical and experimental studies of electronic effects and second-order nonlinear optical properties of some benzenecarbothioates and benzenecarbodithioates. Theoret. Chim. Acta 94, 23–37 (1996). https://doi.org/10.1007/BF00190153

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  • DOI: https://doi.org/10.1007/BF00190153

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