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

Abstract:

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 fr...

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Publication status:
Published

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Publisher copy:
10.1021/ic034867k

Authors


Pantazis, DA More by this author
McGrady, JE More by this author
Journal:
Inorganic chemistry
Volume:
42
Issue:
24
Pages:
7734-7736
Publication date:
2003-12-05
DOI:
EISSN:
1520-510X
ISSN:
0020-1669
URN:
uuid:ee40eac1-0f92-44fc-9af3-06e98152e4d6
Source identifiers:
50395
Local pid:
pubs:50395
Language:
English

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