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  • Chem Sci Trans., 2018, 7(4),  pp 667-675  

    DOI:10.7598/cst2018.1530

    Research Article

    Theoretical Estimation of Non Linear Optical Properties of Organic Framework Containing p-Nitroaniline Linked to Naphthalene/azanaphthalene Through Saturated Carbon Chain

  • ANJU LINDA VARGHESE1* and M. GEORGE2
  • 1Department of Chemistry, Catholicate College, Pathanamthitta-689 645, India
    2Department of Chemistry, Sacred Heart College (Autonomous), Thevara, Kochi-682013, India
  • Abstract

    Nonlinear optical (NLO) properties of N-substituted p-nitroaniline molecules, N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline (1), N-[3-(2,4,5-triazanaphthalene-1-yloxy)butyl]-4-nitro-aniline (2) and N-[3-(2,4,5,7-tetraazanaphthalene-1-yloxy)butyl]-4-nitroaniline (3) have been calculated theoretically. The theoretical calculations were performed with three different hybrid density functional theories (DFT) i.e. BPV86, B3LYP and M-06 with 6-31++G (d,p) basis set. These molecular systems exhibit large first static hyperpolarizabilities. The optical response of these molecular systems is compared with that of p-nitroaniline, which is an excellent NLO dye. The result shows that, naphthalene or azanaphthalene derivatives of p-nitroaniline, exhibit large hyperpolarizability than p-nitroaniline and hence can be recommended for photovoltaic device fabrication.

    Keywords

    NLO, Hyperpolarizability, BPV86, B3LYP and M-06

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