Synthesis, spectral analysis, and DFT studies of the novel pyrano[3,2-c] quinoline-based 1,3,4-thiadiazole for enhanced solar cell performance.

ABSTRACT: In this study, we synthesized a novel compound, 3-(5-amino-1,3,4-thiadiazol-2-yl)-6-ethyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione (ATEHPQ), through a condensation reaction between 6-ethyl-4-hydroxy-2,5-dioxo-5,6-dihydro-2H-pyrano [3,2-c]quinoline-3-carboxaldehyde and thiosemicarbazide, followed by oxidative cyclization. We characterized ATEHPQ using elemental analysis, IR, ¹H and ¹³C NMR spectroscopy, and mass spectrometry. Density Functional Theory (DFT) calculations with the B3LYP/6-311++G(d,p) basis set were employed to optimize the molecular geometry and analyze global reactivity descriptors, including HOMO-LUMO energies. The Molecular Electrostatic Potential (MEP) map was used to identify reactive sites, and drug-liken

SUBMITTER: Alali I 

PROVIDER: S-EPMC11533592 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature