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Searching for Hidden Descriptors in the Metal–Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results
journal contribution
posted on 2018-11-16, 17:29 authored by Oier Lakuntza, Maria Besora, Feliu MaserasA statistical
treatment of the DFT-computed heterolytic bond dissociation energies
(BDE) between a diverse variety of metal fragments and ligands leads
to the identification of five hidden descriptors that best characterize
the bonding ability per moiety, and of a simple mathematical formula
able to obtain from these hidden descriptors a BDE estimation within
a few kcal/mol from the DFT value. A simple extension of this treatment
beyond the original set of metal fragments and ligands is also presented.
The first two hidden descriptors can be associated with the well-known
concepts of σ-donation and π-effects, with the next two
associated with cis influence and degree of covalency.
The procedure can be easily extended to additional ligands and metal
fragments, and it opens the way to an improved understanding of fundamental
concepts of chemical bonding.