Dresden 2026 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 19: Poster Session

MM 19.23: Poster

Tuesday, March 10, 2026, 18:00–20:00, P5

DFT study of the optical and electronic properties of N-Acyl-N'-Aryl thiourea derivatives — •amani zaghdoudi — University of Carthage, Faculty of Sciences of Bizerte, Laboratory of Materials Physics: Structure and Properties (LR01ES15), Physics of Nanometric Components and Devices Group, Jarzouna 7021, Bizerte, Tunisia

We report a DFT-based theoretical study of novel N-acyl-N'-aryl thiourea derivatives as potential selective fluoride sensors. Molecular structures were optimized at the B3LYP/LANL2DZ level with GAUSSIAN 09.

IR, Raman, and UV-Vis spectra were simulated to probe their vibrational and electronic responses. UV-Vis analysis reveals π-π* and n-π* transitions influenced by aryl substituents and fluoride binding. IR and Raman results show characteristic C=O and C=S stretches, with frequency shifts upon complexation, indicating interaction at the thiourea core.

Mulliken and NBO analyses reveal charge redistribution and donor*acceptor interactions. Frontier molecular orbital analysis indicates a reduced HOMO-LUMO gap upon fluoride binding, suggesting enhanced reactivity. These findings support the application of these compounds as promising molecular fluoride sensors.

Keywords: DFT; B3LYP/LANL2DZ; GAUSSIAN 09; spectra; Frontier molecular orbital analysis