DFT-based investigation of structural, optoelectronic and molecular docking analysis of thiosemicarbazone derivatives

A comprehensive theoretical investigation was carried out on two thiosemicarbazone Schiff base compounds: (E)-2-(2,4-dihydroxybenzylidene)thiosemicarbazone (Compound 1) and (E)-2-[(1H-indol-3-yl)methylene]thiosemicarbazone (Compound 2). Density Functional Theory (DFT) calculations were performed usi...

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Hlavní autoři:	Amina Lahouali Dit Yahyaoui, Mohammed Hadj Mortada Belhachemi, Amine Ould Rabah, Khayra Hammou, Latifa Bensassi, Abdelkader Chouaih, Merzouk Saidj, Ömer Tamer, Davut Avcı, Yusuf Atalay
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	Elsevier 2026-01-01
Edice:	Next Materials
Témata:	Thiosemicarbazones DFT(B3LYP/HSEH1PBE) ELF-LOL Hyperpolarizability Docking
On-line přístup:	http://www.sciencedirect.com/science/article/pii/S2949822825009098
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