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Analysis of the gas-phase protonation site in aniline and substituted anilines using the hard and soft acids and bases (HSAB) system show that DFT-based reactivity can simulate the experimentally observed preferable protonation sites. However, the descriptors for relative nucleophilicity and local polarizability exhibit greater reliability than the local softness descriptor.

Ab initio and density functional theory methods are used for studying the photonucleophilic aromatic substitution reactions of nitrobenzene derivatives. The preference seen for the meta or para pathways in the addition step is predicted by using the spin-polarized Fukui functions applied for the prereactive [pi]-complex.

The regioselectivity of the photochemical [2+2] cycloaddition of triplet enones with a series of ground-state electron-rich and electron-poor alkenes is investigated using density functional theory (DFT)-based reactivity description. The spin philicity concept is used to interpret the regioselectivity as resulting from the interaction of the site on the alkene with the highest spin philicity with the site showing the highest change of spin number on the enone expected to result in the largest stabilization of this species.

The authors review the publications on density functional theory. The topics of interest include the analysis of conceptual, fundamental and computational aspects of DFT, and DFT-based principles, concepts and applications.

The adaptability of various schemes for the computation of atomic charges in the electronegativity equalization method (EEM) is examined. Effective electronegativites and hardness measurements are adjusted from the different quantum chemically computed atomic charges.

The feasibility of the electronegativity equalization method (EEM) is examined for the quick computation of atomic charges in organic chemistry with focus on medicinal chemistry. The maximized parameter set is compared to other theoretical values and the origins of the differences are discussed.