Understanding radicals : recent results from theoretical studies of radical-matrix interactions and biophysical systems

Abstract

A number of examples are presented, in which a recent gradient correscted density functional theory (DFT) approach is employed for the study of radicals and radicalhyperfine structures. The examples included cover both neutral and charged radicals. Of particular interest are the effects on the radical geometries and hyperfine properties due to the surrounding matrix, as well as modelling explicit effects of hydrogen bonding on the spin density distributions and hfcc of aminoacid radicals. Throughout we compare with available data from electron paramagnetic resonance (EPR) experiments, and, where available, with previous theoretical work.