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In this letter, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular properties. Molecular electrostatic potential (MEP) for all compounds were determined to check their electrophilic or nucleophilic reactivity. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.

Item Type	Journal
Divisions	» Laboratory for Terrestrial and Aquatic Ecosystems » Faculty of Science and Technology
ePrint ID	565
Date Deposited	2016-09-25
Further Information	Google Scholar
URI	https://univ-soukahras.dz/en/publication/article/565

@article{uniusa565,
    title={Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations},
    author={Amel BENDJEDDOU, Tahar ABBAZ, Abdelkrim Gouasmia and Didier Villemin},
    journal={International Research Journal of Pure & Applied Chemistry}
    year={2016},
    volume={12},
    number={1},
    pages={1-9},
    publisher={SCIENCEDOMAIN}
}