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Twisted intramolecular charge transfer investigation of semi organic l -Glutamic acid hydrochloride single crystal for organic light-emitting and optical limiting applications
Joy L.K, Alex J, Aravind A, ,
Published in Elsevier BV
Volume: 1156
Pages: 733 - 744
Single crystals of L-Glutamic acid hydrochloride (LGHCl) were grown by slow evaporation solution technique and good crystalline perfection was confirmed by Powder X-ray diffraction studies. The complete vibrational studies of the compound were analyzed by FT-IR, FT-Raman and UV–visible spectra combined with Normal Coordinate Analysis (NCA) following the scaled quantum mechanical force field methodology and density functional theory (DFT). Twisted Intramolecular Charge Transfer (ICT) occurs due to the presence of strong ionic intra-molecular N[sbnd]H⋯O hydrogen bonding was confirmed by Hirshfeld Surface analysis. The existence of intermolecular N[sbnd]H⋯Cl hydrogen bonds due to the interaction between the lone pair of oxygen with the antibonding orbital was established by NBO analysis. The Z-scan result indicated that the title molecule exhibits saturable absorption behavior. The attractive third-order nonlinear properties suggest that LGHCl can be a promising candidate for the design and development devices for optical limiting applications. LGHCL exhibits distinct emission in the blue region of the fluorescence lifetime which proves to be a potential candidate for blue- Organic light-emitting diodes (OLEDs) fabrication. © 2017 Elsevier B.V.
About the journal
JournalData powered by TypesetJournal of Molecular Structure
PublisherData powered by TypesetElsevier BV
Open AccessNo