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Modeling ligand electrochemical parameters by repulsion‐corrected eigenvalues
Author(s) -
Kiani Pirouz,
Dodsworth Elaine S.,
Lever A. B. P.,
Pietro William J.
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26536
Subject(s) - ligand (biochemistry) , lever , electrochemistry , chemistry , eigenvalues and eigenvectors , computational chemistry , density functional theory , combinatorial chemistry , chemical physics , physics , quantum mechanics , receptor , electrode , biochemistry
Ligand electrochemical parameters, E L , more commonly known as Lever parameters, have played a major research role in understanding redox processes involved in inorganic electrochemistry, enzymatic reactions, catalysis, solar cells, biochemistry, and materials science. Despite their broad usefulness, Lever parameters are not well understood at a first‐principles level. Using density functional theory, we demonstrate in this contribution that a ligand's Lever parameter is fundamentally related to the ligand's ability to alter the eigenvalue of the electroactive spin‐orbital in an octahedral transition metal complex. Our analysis furthers a first‐principles understanding of the nature of Lever parameters.