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has been cited by the following article:

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

  AUTHORS: Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov

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

  JOURNAL NAME: Computational Chemistry, Vol.2 No.1, January 10, 2014

  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.