Namazian, MansoorCoote, Michelle2015-12-071089-5639http://hdl.handle.net/1885/21468Standard ab initio molecular orbital theory and density functional theory calculations have been used to calculate absolute one-electron reduction potentials of several para-quinones in acetonitrile. The high-level composite method of G3(MP2)-RAD is usedKeywords: Approximation theory; Density functional theory; Derivatives; Electrodes; Molecular orbitals; Redox reactions; One-electron reduction potentials; Para-quinones; Standard calomel electrode (SCE); Acetonitrile; acetonitrile; acetonitrile derivative; quinone200710.1021/jp07258832015-12-07