Proton transfer complex of Picolinium Tartrate Monohydrate (PTM) was synthesized and structure was confirmed by single crystal X-ray diffraction technique and 1 H &amp; 13 C NMR analysis. The molecular structural investigations by Hirshfeld surface, NBO and AIM analyses reveals that the picolinium cation and tartrate anion are interconnected through water molecule via strong N + -H … .O − and O + -H…O − hydrogen bonds. The harmonic wavenumber is computed with DFT/B3LYP/6–31++G(d,p) method and compared to the experimental FT-IR and FT-Raman with the help of Normal Coordinate Analysis (NCA) following scaled quantum mechanical force field methodology results the red shifting of N–H and O–H stretching vibrations due to the proton transfer. The solid state and solvent assisted photoluminescence spectrum shows that luminescence is at the blue region with appreciable lifetime. Third order nonlinear optical properties like self-defocusing, saturable absorption and optical limiting at 532 nm are identified by Z-scan analysis. The field dependent nature of first and second order hyperpolarizabilities and luminescence properties suggest that PTM crystal is a potential candidate for non-linear optical and OLED applications. The correlation between proton transfer, hole-electron transport and charge transfer interaction explores in this study. © 2019 Elsevier Ltd

Sajan George

VIT School for Agricultural Innovations and Advanced Learning

Vellore Campus

Vinitha G

Physics

School of Advanced Sciences

Chennai Campus

Alex J

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.

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VIT University

Dyes and Pigments

Single crystals of pure and crystal violet dye-doped L-Argininium bis dihydrogen phosphate were grown using slow evaporation technique. The crystalline nature and the structure parameters were confirmed by powder X-ray diffraction technique. Blue and red shifting hydrogen bonds were predicted by DFT on the basis of vibrational spectral (FT-IR &amp; FT-Raman), AIM and NBO analyses. Bifurcated N[sbnd]H⋯O and O[sbnd]H⋯O intermolecular hydrogen bonds in LADP molecule were visualized by Hirshfeld surface. 13C and 1H NMR spectroscopy confirmed the structure of LADP. Doped LADP crystal shows enhancements in the wavelength and longer lifetimes as identified from photoluminescence spectra and decay analysis respectively. The high values of electron mobility and low value of λelectron reflect the applicability of LADP in OLED devices. Enhancement in nonlinear optical parameters in dye-doped LADP crystal was revealed from the Z-scan technique which shows its usefulness in the fabrication of NLO devices. © 2019 Elsevier B.V.

Optical Materials

Experimental and theoretical studies on the bifurcated hydrogen bonded NLO active material of pure and crystal violet dye-doped L-argininium bis dihydrogen phosphate

A new third order nonlinear optical single crystal of Morpholin-4-ium hydrogen tartrate has been grown by the slow evaporation method. The lattice parameters and crystalline purity of this orthorhombic crystal were measured by single crystal X-ray diffraction and powder X-diffraction technique respectively. The optimized geometry shows that the morpholinium ring exist in a chair form where tartrate anions are linked via N–H⋯O hydrogen bonds, forming chains. These chains are linked via N–H⋯O and O–H⋯O hydrogen bonds, involving the morpholinium cation. The vibrational spectral investigation predicts that the red shifting of O–H and N–H stretching wavenumbers are due to O–H⋯O and N–H⋯O intermolecular interactions, respectively which are also evident form NBO analysis. The photoluminescence spectrum shows luminescence at the blue region with an appreciable lifetime leading to applications in blue OLEDs. Third order nonlinear optical properties like self-defocusing, saturable absorption and optical limiting at 532 nm are identified by Z-scan analysis. The laser damage threshold (LDT) energy have been measured by using Nd:YAG laser of wavelength 532 nm. The field dependent nature of first and second order hyperpolarizabilities and luminescence properties suggest that MHT crystal is a potential candidate for OLED and nonlinear optical applications. © 2019 Elsevier Ltd

Optics & Laser Technology

Growth of Morpholin-4-ium hydrogen tartrate single crystal for optical limiting application

Proton-induced intermolecular charge transfer in Picolinium Tartrate Monohydrate crystal for OLED and nonlinear optical applications: A combined experimental and computational study

The frequency response of dielectric permittivity measurements at temperatures 35 °C and 100 °C suggests enhanced inherent optical quality and few defects in the crystal. The Cole-Cole plot shows the presence of grain and grain boundary, it is found that single relaxation is observed in the crystal. The ac and dc conductivity and dielectric behavior of the grown crystal were systemically investigated as a function of frequency and temperature. The third order nonlinear optical property extensively studied by z-scan technique revealed high third order nonlinearity in the form of self-defocusing and two-photon absorption with saturable absorption. The strong intermolecular charge transfer interaction evident from NBO and AIM studies confirms the NLO property of the material. The detailed vibrational assignments were carried out on the basis of potential energy distribution (PED) analysis and scaled quantum mechanical force field calculation using MOLVIB program. The red shifted NH stretching wavenumbers and the broadening of corresponding bands in the solid state as well as the gas phase spectra, optimized molecular geometry and NBO analysis have confirmed the presence of N-H⋯O hydrogen bonding in G4AB. © 2019 Elsevier B.V.

Vibrational spectra, dielectric properties, conductivity mechanisms and third order nonlinear optical properties of guanidinium 4-aminobenzoate

Diglycine Barium Chloride Monohydrate have been synthesized and characterized by the 13C and 1H NMR spectroscopy and single crystal X-ray structural studies with a detailed analysis of Hirshfeld surface and fingerprint plots facilitating the interactions within the crystal structure. The Protonated N–H⋯O and intermolecular interaction responsible for the NLO activity are studied using DFT studies as well as experimental spectroscopic techniques. The molecular geometry, first &amp; second hyperpolarizability studies and harmonic vibrational wavenumbers were calculated using density functional theory with B3LYP/SDD methods. The detailed interpretation of the vibrational spectra (FTIR and Raman) was carried out with the Normal Coordinate Analysis (NCA) following the scaled quantum mechanical force field methodology. The inter and intra molecular interactions responsible for the stabilization of the molecule were revealed by the NBO and AIM analyses. Photoluminescence spectrum shows that the luminescence is at the blue region. The observed saturable absorption and self-defocusing effect lead to optical limiting action at 532 nm for a CW diode-pumped Nd: YAG laser (50 mW) beam. Optical nonlinearity studies (z-scan) give the nonlinear refractive index, nonlinear absorption coefficient, third order nonlinear susceptibility, second order hyperpolarizability and optical limiting. The obtained results indicate that the synthesised compound is a good candidate for optical limiting and OLED applications. © 2018 Elsevier Ltd

An experimental and computational approach to electronic and optical properties of Diglycine barium chloride monohydrate crystal: Applications to NLO and OLED

Optical nonlinearity of metal complexes of p-nitrophenolate (M=Li, Na and K) in ethanol is studied by using a continuous wave (cw) diode pumped Nd:YAG laser (532 nm, 50 mW). The predominant mechanism of observed nonlinearity is thermal in origin. The nonlinear refractive index and the nonlinear absorption coefficient of the samples were found to be in the order of 10-8 cm2/W and 10-3 cm/W respectively. Magnitude of third-order optical parameters varies according to the choice of alkali metal chosen for metal complex formation of p-nitrophenolate. The third-order nonlinear susceptibility was found to be in the order of 10-6 esu. The observed saturable absorption and the self-defocusing effect were used to demonstrate the optical limiting action at 532 nm by using the same cw laser beam. © 2015 Elsevier Ltd. All rights reserved.

Third order nonlinear optical properties and optical limiting behavior of alkali metal complexes of p-nitrophenol

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques

Journal	Data powered by TypesetDyes and Pigments
Publisher	Data powered by TypesetElsevier BV
ISSN	0143-7208
Open Access	No