Browsing by Author "Boudiaf, Habiba"

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    Etude théorique mécanistique des récepteurs organiques
    (Université de m'sila, 2017-04-12) Boudiaf, Habiba
    This work falls within the framework of supramolecular chemistry, a field interested the study of molecular edifices linked by non- covalent interactions, frequently encountered in the living world. The study of the receptors based on urea and thiourea, starting with the analysis of the reactivity of 3-R-2-aminopyridine with two electrophiles phenyl isothiocyanate and phenyl isocyanate using the density functional theory (DFT) . This theoretical approach relates to the conceptual descriptors of FTD, used for predictive purposes. The transition state was characterized for each reaction and an analysis of the thermodynamic properties was carried out. A complement to our research activity, is summarized by a rational analysis of electronic effects followed by an AIM topological study, carried out on complexes (anion receptors)