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Condensation of Frontier Molecular Orbital Fukui Functions
(2004)
A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...
Theoretical study of the C‐ vs. O‐Acylation of metal enolates. Frontier molecular orbital analysis including solvent effects
(1993)
An extended version of the Klopman–Salem equation of chemical reactivity, which incorporates the effect of an external electrostatic field in both charge and orbital contributions, has been applied to analyze the reactivity ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(Wiley, 2017)
The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...