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Structure and Electronic Properties of Extended Chromophores for Applications in Second-Order Nonlinear Optics

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Abstract

A structural and theoretical analysis of new 2-[(4-phenylazo)phenyl] benzoxazole chromophores of potential interest in the field of second-order nonlinear optics is presented. Computations predict comparatively high hyperpolarizabilities for most of the compounds in their equilibrium nuclear configuration, with a significant dependence upon some conformational degrees of freedom and independence upon some others. This behavior is rationalized in the frame of the two-level model and sheds light on the conjugation pattern of these new chromophores.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Napoli “Federico II,” Complesso Universitario “Monte S. Angelo,”, Via Cinthia, 80126, Napoli, Italy

    Anna Castaldo, Roberto Centore, Augusto Sirigu & Angela Tuzi

  2. Dipartimento di Chimica, Università degli Studi di Salerno, Via S. Allende, 84081, Baronissi, Salerno, Italy

    Andrea Peluso

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  1. Anna Castaldo
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  2. Roberto Centore
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  3. Andrea Peluso
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  4. Augusto Sirigu
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  5. Angela Tuzi
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Castaldo, A., Centore, R., Peluso, A. et al. Structure and Electronic Properties of Extended Chromophores for Applications in Second-Order Nonlinear Optics. Structural Chemistry 13, 27–36 (2002). https://doi.org/10.1023/A:1013465012760

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