Synthesis, molecular characterization of pyrimidine derivative: AÂ combined experimental and theoretical investigation

A simple and efficient method has been developed for the synthesis of fused pyrimidine derivative 5,6,7,8-tetrahydro-5-methyl-7-thioxopyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione (TMTPD) through Biginelli's one-pot multicomponent condensation reaction. The FT-IR and FT-Raman spectra were recorded to study the vibrations of the functional group presence. The UV-Visible spectrum also used to identify the electronic excitation from the ground state to excited state. Molecular structure of the synthesized compound has been studied using DFT/B3LYP/6-31G(d,p) level of theory. The Non-linear optical behaviour of the title compound was measured using first order hyperpolarizability calculation. The donor-acceptor stabilizing interactions have been analysed.