title: Spectroscopic investigation on the efficient organic nonlinear crystals of pure and diethanolamine added DAST.
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.
authors.affiliation: PG and Research Department of Physics, Jamal Mohamed College (Autonomous), Tiruchirappalli 620 020, Tamil Nadu, India.
authors.forename: C
authors.initials: C
authors.lastname: Karthikeyan
authors.forename: A S
authors.initials: AS
authors.lastname: Haja Hameed
authors.forename: J
authors.initials: J
authors.lastname: Sagaya Agnes Nisha
authors.forename: G
authors.initials: G
authors.lastname: Ravi
mesh_terms: D003460:Crystallization; D004123:Dimethylamines / Q000737:chemistry*; D004983:Ethanolamines / Q000737:chemistry*; D049449:Luminescence; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D019265:Spectroscopy, Near-Infrared; D013059:Spectrum Analysis, Raman; D014105:Tosyl Compounds / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: C586962:4-N,N'-dimethylamino-N-methyl-4-stilbazolium toyslate; D004123:Dimethylamines; D004983:Ethanolamines; D011725:Pyridines; D014105:Tosyl Compounds; C020283:diethanolamine
keywords: DAST; DFT; FT-IR; FT-Raman; HOMO–LUMO; UV–Vis–NIR Spectra