Crystal growth, structural, nonlinear optical and theoretical investigations of Benzilic acid crystals

Abstract

Organic single crystals of Benzilic Acid (BA) were grown by slow solvent evaporating method by using acetone as solvent. The unit cell parameter values and the crystal system are recognized by using single crystal XRD technique. The optical assessment of BA molecules is observed by with UV-Vis spectral analysis as the ultraviolet range between 200 and 400 nm and the visible region between 400 and 800 nm. The nonlinear optical (NLO) properties such as second harmonic efficiency nature of BA crystal were analyzed using Nd:YAG laser. The laser-induced damage threshold assessment of BA crystal is measured as 2.76 GW/cm2. From the Density Functional Theory (DFT), the molecular structural feature and vibrational frequencies were defined by using the Gaussian system along with comparisons of experimental frequencies. Using the DFT method, the derived vibrational frequency values showed an admirable accord with experimental frequencies. The charge interactions within the BA molecules are confirmed by HOMO and LUMO energy value. The first-order molecular hyperpolarizabilities, dipole moment, polarizability and Mulliken charge analysis of the BA molecule are also evaluated.