Using Computer Graphics to Demonstrate the Origin and Applications of the 'Reacting Bond Rules'

摘要

The "reacting bond rules" (1) (also known colloquially as "Thornton's rules" [2]) describe how transitin-state structures and energies vary as a function of changes in the energies of selected reqction parameters. Students in physical organic chemistry courses often have a difficult time understanding the origin of these rules; visualizing the application of the rules can be even more difficult. Fortunately, however, computer programs such as Mathematica have excellent 2-D and 3-D plotting capabilities that students can use to visualize and manipulate reaction surfaces, which in turn facilitates students' understanding of the rules. This paper describes how students can use these programs, given a general introduction to the rules, to aid in their compre-hension and application of the rules.