Growth and vibrational spectral investigation of nonlinear optical crystal L-Argininum Perchlorate-DFT study

Nonlinear optical active L-Argininum Perchlorate single crystals are grown by slow evaporation technique. The second-order NLO properties of the molecule are studied by Kurtz–Perry powder technique. FT-IR, FT-Raman spectra have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability have been calculated with the aid of density functional theoretical method. The NBO analysis explains the intramolecular interactions, electron densities within the molecule. It also confirms the presence of weak intermolecular C–H⋯O hydrogen bonding in the molecule. The blue-shift in CH stretching wavenumbers is due to the C–H⋯O hydrogen bonding. The Mulliken population analysis on atomic charges and the HOMO, LUMO energies were also calculated.

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► Kurtz–Perry powder technique confirms the nonlinear property of the crystal.
► Blue-shifting in C–H stretching wavenumber indicates the presence of improper C–H⋯O hydrogen bonding.
► Natural bond orbital analysis explain the intramolecular hydrogen bonding.
► HOMO–LUMO energy gap indicates the ICT inside the molecule.