DFT computations supported by B3LYP/cc-pVTZ level theory have been employed to derive equilibrium geometry, vibrational wavenumbers and the hyperpolarizability values of the nonlinear optical (NLO) material L-Arginine Hydrobromide monohydrate (LAHBr). Changes in the atomic charge distribution among different groups due to the presence of strong electronegative atoms and the attenuation of O-H bonds of water molecule have been analyzed. H-bonding effects of LAHBr are examined with the aid of structural analysis, IR, Raman vibrations and NBO analysis. The occurrence of strong intra- and intermolecular N[sbnd]H⋯O, N[sbnd]H⋯Br and O[sbnd]H⋯O ionic hydrogen bonding and non-bonded interactions in making the LAHBr unit NLO active has been discussed. The charge transport mechanism is analyzed by using dielectric measurements and the obtained results suggest good quality of the crystal. © 2019 Elsevier Ltd

Sajan George

VIT School for Agricultural Innovations and Advanced Learning

Vellore Campus

Vinitha G

Physics

School of Advanced Sciences

Chennai Campus

John J.S

Saravana Kumar M

Joy L.K

Vijayan N

John N.L.

Vellore Institute of Technology (VIT) is a private university located in&nbsp;Tamil Nadu, India. Founded in 1984, as Vellore Engineering College, the institution offers 20 undergraduate, 34 postgraduate, four integrated and four research programs. It has campuses in Vellore, Amravati, Bhopal and Chennai.

VIT is one of the top ranked private universities in India according to NIRF, THE and QS Rankings.&nbsp;Govt. of India has recognized&nbsp;VIT, Vellore as an&nbsp;Institution of Eminence. This has allowed VIT to take independent quality initiatives and move up in world ranking.

&nbsp;

&nbsp;

VIT University

Optics & Laser Technology

Bulk size 4-methyl benzophenone (4MB) single crystals have been grown by Czochralski method in a period of 8 h. The unit cell parameters of the grown crystals were confirmed by single crystal X-ray diffraction analysis. The lower UV cut-off wavelength of 4MB crystal was studied by UV–Vis NIR spectrum analysis and the cut-off wavelength was found to be 379 nm. The FTIR spectrum confirms the presence of different functional groups present in the crystal. The luminescence properties of 4MB single crystal were described by Photoluminescence spectra. Thermal stability, material decomposition and melting point of the grown crystals were determined by Thermogravimetric/differential thermal analysis measurements. The mechanical stability of the 4MB single crystal was examined using Vickers microhardness test and it was found that the crystal belongs to soft material category. Laser damage threshold measurement was carried out by using Nd:YAG laser. The nonlinear refractive index, nonlinear absorption coefficient and third order nonlinear susceptibility were measured from Z-Scan measurements. The density functional theory calculations for isolated 4MB molecule were performed with B3LYP/6-311 + + G(d,p) level. The electronic properties and polarizabilities of title molecule were calculated. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.

Journal of Materials Science: Materials in Electronics

Investigations on 4-methyl benzophenone (4MB) single crystal grown by Czochralski method and its characterization

In present investigation, single crystals of organic charge transfer complex, 2-amino-4-methyl pyridinium-4-methoxy benzoate (2A4MP4MB) was grown by controlled slow evaporation solution growth technique using methanol as a solvent at room temperature. Single crystal XRD analysis confirmed the crystal system and lattice parameters of 2A4MP4MB. The crystalline nature, presence of various vibrational modes and other chemical bonds in the compound have been recognized and confirmed by powder X-ray diffraction, FT-IR and FT-Raman spectroscopic techniques respectively. The presence of various proton and carbon positions in title compound was confirmed using 1H NMR and 13C NMR spectral studies. The wide optical operating window and cut-off wavelength were identified and band gap value of the title compound was calculated using UV-vis-NIR study. The specific heat capacity (cp) values of the title compound, 1.712 J g−1·K−1 at 300 K and 13.6 J g−1 K−1 at 433 K (melting point) were measured using Modulated Differential Scanning Calorimetric studies (MDSC). From Z-scan study, nonlinear refractive index (n2), nonlinear absorption (β) and third order nonlinear susceptibility (χ(3)) values were determined. The self-defocusing effect and saturable absorption behavior of the material were utilized to exhibit the optical limiting action at λ = 532 nm by employing the same continuous wave (cw) Nd: YAG laser source. The laser damage threshold (LDT) study of title compound was carried out using Nd: YAG laser of 532 nm wavelength. The Vickers’ micro hardness test was carried out at room temperature and obtained results were investigated using classical Meyer's law. In addition, DFT calculations were carried out for the first time for this compound. These characterization studies performed on the title compound planned to probe the valuable and safe region of optical, thermal and mechanical properties to improve efficacy of 2A4MP4MB single crystals in optoelectronic device applications. © 2017 Elsevier Ltd

Growth, spectral, optical, laser damage threshold and DFT investigations on 2-amino 4-methyl pyridinium 4-methoxy benzoate (2A4MP4MB): A potential organic third order nonlinear optical material for optoelectronic applications

Infrared Spectral Interpretation

Spectral Interpretation Aids

International Journal of Advanced Research

MOSQUITO LARVICIDAL AND CYTOTOXIC STUDIES ON ANNONA RETICULATA L.

RSC Advances

Growth, physicochemical and quantum chemical investigations on 2-amino 5-chloropyridinium 4-carboxybutanoate – an organic crystal for biological and optoelectronic device applications

Crystal growth, dielectric studies, charge transfer and ionic hydrogen-bonding interactions of L-arginine hydrobromide monohydrate single crystal: A novel third order nonlinear optical material for optoelectronic applications

Journal	Data powered by TypesetOptics & Laser Technology
Publisher	Data powered by TypesetElsevier BV
ISSN	0030-3992
Open Access	No