DFT study for radical capture by mitochondria oxidotoxin protective ionic and non-ionic amphiphilic α-phenyl-N-t-butyl nitrone derivatives

Abstract

DFT analysis for radical capture by a series of biologically active amphiphilic α-phenyl-N-t-butyl nitrone derivatives has been reported in the present study. A detailed analysis of global and local reactivity descriptors has been presented from both natural and electrostatic based charges. Reactivities of the investigated nitrones for radical capture have been compared by interaction energy calculations derived from a perturbative orbital independent theoretical model. The transition states for radical attacks have been located and the activation barriers for radical capture are calculated. The cis attack is found to be energetically favored in each case. Finally, the hyperfine splitting constants have been computed and compared with the reported experimental findings.