A COMPUTATIONAL STUDY OF FREE RADICALS IN CHEMISTRY AND BIOLOGY

Abstract

Free radicals are involved in many aspects of our daily lives, but due to their transient nature and high reactivity, many free radicals and free radical precursors prove difficult to study experimentally. The use of computational quantum chemical methods to study these intriguing molecules has become popular today, given the increasing availability and lowering cost of computing power. In this work, computational studies on two families of reactive species are presented. First, a study on intermediate species formed from the action of nitric oxide, NOb ", with particular emphasis on the direct effects of the free radical precursor peroxynitrite, ONOOb , and the second, a study of bis(thiocarbonyl)disulfides (RCS2)2 in industrial sulfur vulcanization of rubber, in particular, tetramethylthiuram disulfide (TMTD). Knowledge of the intricate chemistry behind these reactive species will be useful in designing experiments in this area, and better understanding of the way they work in nature can thus be achieved.