Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy

Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov

Department of Chemistry, South-West University “NeofitRilski”, Blagoevgrad, Bulgaria..

DOI: 10.4236/cc.2014.21001                

Abstract

The enthalpies of bond dissociations of the hydroxyl groups, the energy of the highest occupied molecular orbitals and the corresponding radicals spin densities of all possible ten isomeric mono-hydroxyl flavones are calculated by means of 3-parameter Becke, Lee, Yang and Parr functional. The structural factors affecting these descriptors of radical-scavenging activity are outlined. The results obtained show that the hydroxyl groups in ring A and C are more involved in the process of a radical-capturing than recently believed.

Keywords

DFT; BDE; EHOMO; Maximum Spin Density; Flavones; Flavonols

Conflicts of Interest

The authors declare no conflicts of interest.

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