Molecular electrostatic potential (MEP), thermodynamic properties and spectral analysis of methyl orange doped L-lysine sulfate (MLLS) semi organic crystals

Abstract

Semi organic compounds enable several structural and bonding methods for the molecular engineering of novel materials. The optical analysis, methyl orange doped L-lysine sulfate (MLLS) is an innovative NLO material enabling the rate of frequency up change for stronger systems with lasers in the UV range with clear absorption. With this experimental studies the theoretical studies of the L-lysine sulfate and its molecules were studied using Gaussian09w software. X-ray analysis, UV, FTIR, NMR, Mulliken Charges, HOMO-LUMO, MEP and some related thermody-namic properties were studied. The chosen nucleophilic site is symbolized by the color red, the more popular electrophilic site has been highlighted during MEP mapping. Spectroscopical and thermodynamical properties related to functional behavior of molecules were also discussed with obtained results.