Spectroscopic, Hyperpolarizability and Optical Properties of N-benzyl-2-methyl-4-nitro aniline (BNA) Single Crystal

Authors

  • S.Attralarasan  Department of Physics, Loyola College, Chennai, India
  • J.Madhavan  Department of Physics, St. Joseph’s College (Autonomous), Tiruchirappalli, India
  • P.Christuraj  
  • M.Dinesh Raja  

Keywords:

BNA, B3LYP6-31 G (d, p), HOMO and LUMO, SHG, DFT, hyperpolarizability

Abstract

N-benzyl-2-methyl-4-nitro aniline (BNA) has been investigated with the help of B3LYP density functional theory with 6-31 G (d, p) basis set. Fourier transform infrared Spectrum identifies the various functional groups. The theoretical frequencies showed very good agreement with experimental values. Optical characterization was done by UV-Vis techniques. HOMO and LUMO energies were calculated which reveal the transfer of charge within the molecule. SHG and DFT calculations predicted first order hyperpolarizability of BNA as 0.225355 x 10-30esu, which suggests that the title compound is an attractive material for non-linear optical applications.

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International Journal of Scientific Research in Science and Technology

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Published

2017-12-15

Issue

Volume 3, Issue 11, November-December-2017

Section

Research Articles

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How to Cite

[1]
S.Attralarasan, J.Madhavan, P.Christuraj, M.Dinesh Raja "Spectroscopic, Hyperpolarizability and Optical Properties of N-benzyl-2-methyl-4-nitro aniline (BNA) Single Crystal" International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011,Volume 3, Issue 11, pp.15-19, November-December-2017.