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The Electronic Properties and Reactivity of 4 (4-Substituted phenyl) -1,2,5- Selenadiazole Derivatives.

This study presents a theoretical investigation of 4-(4- substituted phenyl) -1,2,5- selenadiazole derivatives, focusing on the impact of para-substituents on their electronic properties and reactivity. Semi-empirical PM3 and density functional theory (DFT) methods (B3LYP/3- 21G) were employed for m...

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Published in:Journal of Basrah Researches (Sciences) Vol. 50; no. 2; pp. 257 - 266
Main Authors: Hameed, Ali Jameel, Azad, Seta
Format: Article
Published: Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) 2024
Subjects:
Proton affinity
Chemical kinetics
Molecular shapes
Band gaps
Materials science
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