Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation

The vibrational spectroscopic study of L-Threonine and Cd(L-Threonine)2 complex are performed under Raman, SERS, FTIR and UV–Vis spectroscopic techniques. The theoretical investigations to prognosticate the amicable interacting sites of the metal complex are carried out under the framework of DFT, IEFPCM and M062X level of theory with basis set LANL2DZ. Electronic properties such as MEP surface study, HOMO-LUMO band gap and their corresponding quantum chemical parameters have been studied under the DFT method. The first order hyperpolarizabilty and NBO study of the titled compounds have also been exhibited using the computational methods to investigate the NLO response and inter/intra-molecular charge transfer mechanism of the mentioned compound. The vibrational wavenumbers of the compounds extracted experimentally and theoretically are found in excellent concurrence with each other. The Atoms in Molecules study has been executed to examine the diverse topological variables and validate interactions at the bond critical points of the titled compounds under DFT and M062X methods. The interaction mechanism of L-Threonine and Cd(L-Threonine)2 complex with the best binding sites of 1SJ0 and 3FUZ protein receptors have been analysed under the molecular docking tool. The present study reveals that the metal-based complex is bioactive and highly reactive.