Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines

Mazharul M. Islam, M. Delower H. Bhuiyan, Thomas Bredow, Andrew C. Try

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31 Citations (SciVal)


The nonlinear optical (NLO) properties of a series of anilines and N,N-dimethylanilines are studied with second-order Møller-Plesset perturbation theory (MP2). The effect of solvents on the calculated NLO properties is investigated by considering a wide range of solvent systems within the polarizable continuum model. In order to identify systems with high first-order hyperpolarizability, the effects of four basic variations to the molecules on the calculated NLO properties are studied. The modifications comprise changes to the donor strength (NH2 to N(CH3)2), changes to the acceptor strength (NO2, CN and CHO), variation of additional substituents (H, CH3, Br, OCH3), and changes in the conjugation length. It is found that the first-order hyperpolarizability increases when the compounds have N,N-dimethyl as donor, vinyl nitro group as acceptor at the 4-position, and a methoxy group as substituent at the 2-position.

Original languageEnglish
Pages (from-to)165-170
Number of pages6
JournalComputational and Theoretical Chemistry
Issue number1
Early online date16 Apr 2011
Publication statusPublished - 1 Jul 2011


  • Chromophores
  • Conjugation length
  • Møller-Plesset perturbation theory
  • Nonlinear optical properties

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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