Zoran Marković

TL;DR: In this article, a systematic investigation of the solvation enthalpies and free energies of the proton and electron in twenty commonly used solvents of different polarities was performed, where eleven ab initio and DFT methods were used in combination with the 6-311++G(d,p) basis set and SMD solvation model.

TL;DR: Reaction enthalpies related to mechanisms of free radical scavenging by flavonoid morin were calculated by DFT and PM6 methods in gas-phase, water, DMSO and benzene.

TL;DR: The Gibbs free energy change for reactions of inactivation of selected free radicals indicate that catecholic colonic metabolites constitute an efficient group of more potent scavengers than quercetin itself, able to deactivate various free radicals, under different biological conditions.

TL;DR: For 12 flavonoids, BDFEaq has been correlated with ΔGdeprot,aq and ETFEaq with r=0.74 and 0.87, which reveals why BD(F)E parameter explains most of variance in variously measured RSA data even if the underlying mechanism is SPLET.

TL;DR: Antioxidative properties of naturally occurring flavon-3-ol, fisetin, were examined by both cyclic voltammetry and quantum-chemical based calculations and calculated bond dissociation enthalpy values indicated the importance of the B ring and C3' and C4'-OH group.