On the nature of the bonding in 1:1 adducts of O2.

Journal article

A survey of the potential energy surface for a 1:1 copper dioxygen complex, (C(3)N(2)H(5))CuO(2), reveals two distinct states in the valence region, a singlet ((1)A(1)) and a triplet ((3)B(1)). The former spans a continuum from Cu(III)-O(2)(2-) to Cu(I)-O(2)((1)Delta(g)), while the latter spans Cu(II)-O(2)(1-) to Cu(I)-O(2)((3)Sigma(g)(-)). The point at which the potential energy curves for the two states cross marks an abrupt discontinuity in electron distribution, where the system shifts from dominant Cu(III)-O(2)(2-) character to Cu(II)-O(2)(1-). On this basis, we argue that there is no continuum between Cu(III)-peroxide and Cu(II)-superoxide: the two are represented by distinct states that differ both in symmetry and multiplicity.

Authors: Pantazis, D; McGrady, J

• Publication status: Published
• Journal: Inorganic chemistry
• Volume: 42
• Issue: 24
• Pages: 7734-7736
• Publication date: 2003-12-01
• DOI: 10.1021/ic034867k
• EISSN: 1520-510X
• ISSN: 0020-1669
• Language: English