{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["7(49)"],"submitter":["Malcomson T"],"pubmed_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 <i>T</i> <sub>1</sub> diagnostics along with a verification of negligible spin contamination or wave function instability. When examining the effect of improvement in the cc-pV<i>n</i>Z 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."],"journal":["ACS omega"],"pagination":["45057-45066"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9753522"],"repository":["biostudies-literature"],"pubmed_title":["Protocols for Understanding the Redox Behavior of Copper-Containing Systems."],"pmcid":["PMC9753522"],"pubmed_authors":["Malcomson T","Repiscak P","Erhardt S","Paterson MJ"],"additional_accession":[]},"is_claimable":false,"name":"Protocols for Understanding the Redox Behavior of Copper-Containing Systems.","description":"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 <i>T</i> <sub>1</sub> diagnostics along with a verification of negligible spin contamination or wave function instability. When examining the effect of improvement in the cc-pV<i>n</i>Z 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.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Dec","modification":"2025-04-18T16:31:19.196Z","creation":"2025-04-07T03:46:56.129Z"},"accession":"S-EPMC9753522","cross_references":{"pubmed":["36530299"],"doi":["10.1021/acsomega.2c05484"]}}