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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
John J.S, Saravana Kumar M, Joy L.K, , , Vijayan N, John N.L.
Published in Elsevier BV
Volume: 125
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
About the journal
JournalData powered by TypesetOptics & Laser Technology
PublisherData powered by TypesetElsevier BV
Open AccessNo