Abstract

Ayadi Sameh

In this study, the hydrogenation reactions of flavonoïds 1a-b by (Z)-1,2-diazene 2 and by (E)-1,2- diazene 2' have been investigated using quantum chemical methods. SCF and DFT/ B3LYP calculations with the standard basis set 6-311G*, explain the possibility and the stereoselectivity of molecules such as flavanone 3a and flavanonole 3b obtained respectively by simple reduction double bond C2=C3 of flavone 1a and flavonol 1b molecules. The transition states of the reaction between (Z)-1,2-diazene 2 and flavonoids molecules type 1a-b have been calculated and discussed.

DFT; ab initio; Flavonoids; Hydrogenation reactions

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