Data articleSynthesis, growth and theoretical investigations of L-methionine L-methioninium perchlorate monohydrate a nonlinear optical crystal

Add time:09/30/2019    Source:sciencedirect.com

Single crystals of L-methionine L-methioninium perchlorate monohydrate (LMMPC) have been achieved from the aqueous solution by slow evaporation technique. The structure of LMMPC has been determined by single crystal X-ray diffraction method. Fourier transform infrared and Raman spectroscopic studies have been also executed for the identification of different vibrational assignments present in the compound. The molecular geometry and vibrational frequencies were computed using the B3LYP with 6-31G basis set. The electric dipole moment and first hyperpolarizability values of the molecule were determined using DFT calculation. The HOMO-LUMO energies have been calculated which suggests that the possibility of charge transfer to occur within the molecule. Mulliken population investigation on atomic charges was also computed. The optical properties were characterized by Ultra Violet transmittance and absorption studies. The optical nonlinearities of the compound have been investigated by the Kurtz and Perry powder technique.

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