Theoretical DFT study of R-phenyl alanine-S mandelate

Abstract

Abstract The homodesmic reactions involving the donor-acceptor interactions and charge transfer mechanisms give low energy gap novel organic compounds having the high electrochemical activity and highly reactive materials. Internal charge transfer ability in amino acids give zwitterions. The amino acids also form the salt with organic acids. The donor-acceptor ability of the organic salts stabilises the structural arrangement through inter molecular hydrogen bonding. The title compound, R-phenyl alanine -S-mandelate (RPASMA) was synthesised, single crystal was grown by slow evaporation method, characterisation studies carried out , single crystal XRD analysis and MO6 Density Functional Theory (DFT) were also carried out. The crystal parameters of the title compound was compared with the theoretical DFT study and the inter molecular hydrogen bonding interactions stabilising the molecular sheet formation was also confirmed. the non-centrosymmetric structure indicating the presence of nonlinear optical activity (NLO) due to Second Harmonic Generation (SHG) property. The title compound showed twice the NLO activity of standard NLO material, Potassium Di hydrogen ortho Phosphate (KDP) and proved that the title compound can be used in device applications as a good NLO material.