Abstract: Carbon radicals are crucial reactive intermediates in organic chemistry. Investigating the structures and stabilities of various carbon radicals is essential for elucidating organic reaction mechanisms and understanding reaction selectivity. In this study, we utilize density functional theory (DFT) to examine the structural characteristics and stability of different alkyl radicals, providing a strong theoretical basis for comprehending related reactions. This research aims to facilitate students’ understanding of the structural features and stability trends of carbon radicals. Furthermore, we delve into the selectivity of alkane chlorination reactions, enhancing students’ comprehension of radical substitution reactions in alkanes and offering a more comprehensive understanding of this topic.

Key words: Free radicals, Chlorination, Reaction selectivity, Computation chemistry