Modeling ligand electrochemical parameters by repulsion-corrected eigenvalues.
J Comput Chem
; 42(17): 1236-1242, 2021 06 30.
Article
em En
| MEDLINE
| ID: mdl-33870526
ABSTRACT
Ligand electrochemical parameters, EL , 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.
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MEDLINE
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En
Ano de publicação:
2021
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Article