Qualitative Approaches to Reactivity Phenomena

摘要: Qualitative explorations of elementary mechanisms chemical reactions are outlined and simple modeling reactivity preferences is summarized. The familiar energy profiles along the reaction intrinsic coordinate can be analyzed by examining associated changes in force information content electron probability distributions collisions. Such Shannon Fisher “signatures” mechanism both position momentum spaces, respectively, have recently been examined for representative disconcerted (abstraction) concerted (nucleophilic substitution) reactions. momentum-space entropy/information data shown to identify regions where bond-breaking bond-forming processes really occur. These features not revealed MEP profile density electrons at Transition-State complex alone.