Spectroscopic investigation on the efficient organic nonlinear crystals of pure and diethanolamine added DAST

C. Karthikeyan, A. S. Haja Hameed, J. Sagaya Agnes Nisha, G. Ravi

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34 Scopus citations

Abstract

4-N,N′-dimethylamino-N-methyl-4-stilbazolium toyslate (DAST) and diethanolamine (DEA) added DAST crystals are grown by slow cooling method. The corresponding powder samples are examined by characterization studies such as XRD, FT-IR, FT-Raman, UV-Vis-NIR and photoluminescence studies. From the powder X-ray diffraction, their lattice parameter values are found out. Since the vibrational spectra of the molecules are considerably contributed to their linear and nonlinear optical effects, Infrared and Raman spectroscopic studies are carried out for the samples. The UV-Vis-NIR absorption spectra of the samples are used to find the nature of transitions occurred in the samples. Using the density functional theory, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses are done in order to explain the transition and density of states (DOS). The first order hyperpolarizability is calculated by HF and B3LYP/6-311 G(d,p) basis sets for the DAST molecule. From the photoluminescence (PL) spectral studies, the strong excitation emissions are observed.

Original languageEnglish
Pages (from-to)667-674
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume115
DOIs
StatePublished - 2013

Keywords

  • DAST
  • DFT
  • FT-IR
  • FT-Raman
  • HOMO-LUMO
  • UV-Vis-NIR Spectra

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