A Frontier orbital energy approach to redox potentials
[摘要] The prediction of the oxidation and reduction potentials of molecules is important in many research areas. A review of relationships obtained between frontier orbital energies (eV), the calculated ionization potentials (IP in eV), or adiabatic electron affinities (EA in eV) with the experimental oxidation and reduction potentials is presented, for selected series of β- diketones, rhodium-β-diketonato complexes, as well as metal-tris-β-diketonato complexes, with the metal Fe or Mn. The good linear relationships obtained for related series of complexes show that the oxidation and reduction potentials of these complexes can be predicted by their DFT-calculated energies.
[发布日期] [发布机构] Department of Chemistry, University of the Free State, Bloemfontein; 9300, South Africa^1
[效力级别] 数学 [学科分类]
[关键词] Adiabatic electron affinity;Diketonato complexes;Diketones;Frontier orbital energies;Linear relationships;Oxidation and reduction;Redox potentials [时效性]
