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.