Structural Chemistry

, Volume 13, Issue 1, pp 27–36

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

  • Anna Castaldo
  • Roberto Centore
  • Andrea Peluso
  • Augusto Sirigu
  • Angela Tuzi


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.

benzoxazole chromophore crystal structure nonlinear optics 


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Copyright information

© Plenum Publishing Corporation 2002

Authors and Affiliations

  • Anna Castaldo
    • 1
  • Roberto Centore
    • 1
  • Andrea Peluso
    • 2
  • Augusto Sirigu
    • 1
  • Angela Tuzi
    • 1
  1. 1.Dipartimento di ChimicaUniversità di Napoli “Federico II,” Complesso Universitario “Monte S. Angelo,”NapoliItaly
  2. 2.Dipartimento di ChimicaUniversità degli Studi di SalernoBaronissi, SalernoItaly

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