| Abstract: | Electronic energy partitionings resulting from the classification of occupied molecular orbitals in disjoint subsets are seen to be consistent with localization procedures preserving that classification, regardless of the treatment given to the crossing terms between different subsets. To illustrate the utility of this result, the electronic energies of pyrazole and imidazole are partitioned into σ- and π-localized molecular orbital energy contributions, and the results are related with the aromaticity and basicity differences between both heterocycles. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 121–126, 1997 |
