Some Chapman rearrangements are investigated using HF and B3LYP methods combined with two different basis sets (6-31G** and 6-31++G**) and both finite difference model and Janak's approximation. It is shown that although minimum polarizability (MPP) and maximum hardness (MHP) principles are always valid in these reactions, minimum electrophilicity principle (MEP) is followed just when DFT method (B3LYP) is used. The Morrel's rules are also successfully applied in predicting the validity of MEP in these rearrangements. Therefore, it seems that in the study of this kind of reaction, the results of DFT are more reliable than those of HF.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.