Exploring the Reactivity of Donor–Acceptor Systems through a Combined Conceptual and Constrained DFT Approach
Johanna Klein,
Julien Pilmé
Abstract:In the context of the conceptual density functional theory (cDFT) and based on the computational efficiency of the constrained DFT (CDFT), we demonstrate that chemical reactivity can be governed by the difference between the local interacting chemical potentials of the reactants (referred as E dual ), in agreement with Sanderson's equalization principle. In a proof-ofconcept study, we investigated illustrative examples involving typical non-covalent donor−acceptor systems and reactive systems are provided. For… Show more
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