A combined theoretical and experimental study of the D-2-aminobutyric acid L-norvaline single crystal for efficient third-order nonlinear optical (NLO) applications

Here we report, the formation of an optically active single crystal of D-2-aminobutyric acid L-Norvaline (ABANV) by the slow evaporation technique by co-crystallization of amino acids D-2-aminobutyric acid (ABA) and LNorvaline together in water. An X-ray diffraction technique has been used to determine the dimensions of the single crystal unit cells. The functional group of ABANV crystal was studied using FTIR spectroscopy in order to determine its chemical structure. The FT NMR spectrum was conducted to analyze the carbon and hydrogen environments of the grown crystal. In optical absorption studies, the crystal was shown to be transparent in the visible region with a lower cut off wavelength of 236 nm, which led to an optical band gap energy Eg of 5.25 eV. In addition, using TG/DSC techniques, we have investigated the thermal stability of the grown ABANV single crystal as well as their accurate melting point. A HOMO and LUMO analysis were performed to determine the electronic charge distribution and reactivity of the molecules within the crystal. First-order molecular hyperpolarizality (& beta;) properties of the grown crystal have been determined using the B3LYP method. The scatter graph provides an explanation of the chemical bonding of ELF and LOL, as well as the inter and intra fragment interactions.