Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O 2 with Cu

Benjamin F. Gherman, Christopher J. Cramer

Research output: Contribution to journalArticlepeer-review

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The character of singlet (C3N2H5)CuO 2 ranges smoothly between copper(III) peroxide and copper(II) superoxide with variation of the electronic character of the supporting β-diketiminate ligand. Over the range of the variation, multireference second-order perturbation theory predicts the 1A1 singlet state always to be lower in energy than the lowest triplet state ( 3B1). The multideterminantal character of the biradical-like superoxide mesomer causes density functional theory sometimes to fail badly in predicting the relative energies of these same states, although its predictions of other properties, such as geometry, are of good quality.

Original languageEnglish (US)
Pages (from-to)7281-7283
Number of pages3
JournalInorganic Chemistry
Issue number23
StatePublished - Nov 15 2004

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