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

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  1. 1 Department of Chemistry, South-West University “NeofitRilski”, Blagoevgrad, Bulgaria.
Computational Chemistry·Volume 02, Issue 1·Pages 1–5·Published 10 January 2014·DOI10.4236/cc.2014.21001
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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.

KeywordsDFTBDEEHOMOMaximum Spin DensityFlavonesFlavonols
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