Structural Chemistry

, Volume 13, Issue 1, pp 27–36

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

Authors

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

DOI: 10.1023/A:1013465012760

Cite this article as:
Castaldo, A., Centore, R., Peluso, A. et al. Structural Chemistry (2002) 13: 27. doi:10.1023/A:1013465012760

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.

benzoxazole chromophore crystal structure nonlinear optics

Copyright information

© Plenum Publishing Corporation 2002