Article citationsMore>>

J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian and M. J. Frisch, “Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on Ab Initio Reaction Field Calculations,” Journal of Physical Chemistry, Vol. 100, No. 40, 1996, pp. 16098-16104.
http://dx.doi.org/10.1021/jp960488j

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.