Protocols for Understanding the Redox Behavior of Copper-Containing Systems
Thomas Malcomson, Peter Repiščák, Stefan Erhardt, Martin J. Paterson
Abstract
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.
Topics & Concepts
RedoxPolarizable continuum modelImplicit solvationCopperBasis setChemistrySolvationPolarizabilityChemical physicsBasis (linear algebra)Computational chemistrySeries (stratigraphy)Density functional theoryMoleculeInorganic chemistryMathematicsGeometryBiologyOrganic chemistryPaleontologyFree Radicals and AntioxidantsMetal complexes synthesis and propertiesSpectroscopy and Quantum Chemical Studies