Protocols for Understanding the Redox Behavior of Copper-Containing Systems

Thomas Malcomson, Peter Repiščák, Stefan Erhardt, Martin J. Paterson

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
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Abstract

Suitability of single-reference density functional theory (DFT) methods for the calculation of redox potentials of copper-containing macrocycle complexes was confirmed by the use of T1 diagnostics along with a verification of negligible spin contamination or wave function instability. When examining the effect of improvement in the cc-pVnZ basis set series on calculated redox potentials, the results readily converged at the cc-pVTZ level. The all-electron Def2-TZVPP basis set is shown to be a suitable choice of a basis set for the calculation of redox potentials when utilizing a cc-pVTZ geometry. The best-performing model chemistries are determined to be the M06/polarizable continuum model (PCM); therefore, a scheme for redox potential calculations of copper macrocycles using either M06/cc-pVTZ with PCM solvation is proposed to reliably reproduce experimental trends.
Original languageEnglish
Pages (from-to)45057–45066
Number of pages10
JournalACS Omega
Volume7
Issue number49
Early online date30 Nov 2022
DOIs
Publication statusPublished - 13 Dec 2022

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