4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide (TC) based materials; DFT, NBO analysis, Fukui function analysis, photovoltaic and solar

Abstract Due to numerous pharmaceutical and biological activities 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide (TC) based materials, it was important to investigate Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP), and local reactivity usage Fukui function for six TC derivatives compounds. DFT, NBO, MESP, and local reactivity calculations were obtained via utilizing CAM-Becke's three-parameter functional and Leee Yange Parr (CAM-B3LYP) functional and 6-311G++(2d, 2p) basis set. Optimized molecular structures for all studied compounds were obtained usage the DFT/CAM-B3LYP/6-311G++(2d, 2p) method. In addition, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (Eg), light harvest efficiency (LHE), and open-circuit voltage (Voc) of all studied MSs are calculated and illustrated. These properties indicate that these molecular modeling structures as good candidates for utilization in organic DSSCs.