Synthesis, optical, vibrational spectroscopy, experimental and theoretical investigation of nonlinear optical properties of L-argininium hydrogen squarate

• Main Authors: Arulmani, S., Victor Antony Raj, M., Chinnasamy, E., Deepa, K., Senthil, S.
• Format: Conference Proceeding
• Language: English
• Subjects: Crystal growth; DFT; Dielectric studies; FT-IR; HOMO-LUMO; Hyperpolarizability; NLO; UV– Vis
• ISSN: 2214-7853; 2214-7853
• DOI: 10.1016/j.matpr.2020.07.463

Single crystals of L-Argininium Hydrogen Squarate (LAHSQ) were obtained from slow evaporation solution growth method using deionised water (1:1) as a solvent. The molecular structure and vibrational spectrum of LAHSQ single crystal has been investigated by Density Functional Theory (DFT) method. Single crystal X-ray Diffraction (SXRD) analysis has been used to identify the structure, cell-parameters and space group of the LAHSQ grown singe crystal. It revealed that the present crystal structure is triclinic system with P1 space group. The molecular structure was analysed by identifying the functional groups from FT-IR spectra were calculated and the results are compared to the experimental data, exhibited a good overall agreement. HOMO-LUMO energy gap was found to be 3.1789 eV. The Kurtz-Perry powder technique has been used to found the Second Harmonic Generation (SHG) of LAHSQ crystal. Theory (DFT) calculations have been worked under solvation model to know the geometrical and electronic structural characters like frontier molecular orbital analysis (FMO), Mulliken population analysis, dipole moment, polarizability, and hyperpolarizability of the crystal. All these results agree that the LAHSQ crystal is appropriate for NLO applications.