Evidence of zinc superoxide formation in the gas phase: Comparisons in behaviour between ligated Zn(I/II) and Cu(I/II) with regard to the attachment of O2 or H2O

Cox, Hazel, Norris, Caroline, Wu, Guohua, Guan, Jingang, Hessey, Stephen and Stace, Anthony J (2011) Evidence of zinc superoxide formation in the gas phase: Comparisons in behaviour between ligated Zn(I/II) and Cu(I/II) with regard to the attachment of O2 or H2O. Dalton Transactions, 40 (42). pp. 11200-11210. ISSN 1477-9226

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Abstract

Singly and doubly charged atomic ions of zinc and copper have been complexed with pyridine and held in an ion trap. Complexes involving Zn(II) and Cu(I) (3d10) display a strong tendency to bind with H2O, whilst the Zn(I) (3d104s1) complexes exhibit a strong preference for the attachment of O2. DFT calculations show that this latter result can be interpreted as internal oxidation leading to the formation of superoxide complexes, [Zn(II)O2−](pyridine)n, in the gas phase. The calculations also show that the oxidation of Zn(I) to form Zn(II)O2− is promoted by a mixing of the occupied 4s and vacant 4p orbitals on the metal cation, and that this process is facilitated by the presence of the pyridine ligands.

Item Type: Article
Additional Information: I am the lead theoretical/computational author, my co-main author is experimental.
Schools and Departments: School of Life Sciences > Chemistry
Subjects: Q Science
Related URLs:
Depositing User: Hazel Cox
Date Deposited: 06 Feb 2012 19:32
Last Modified: 03 Oct 2012 10:53
URI: http://sro.sussex.ac.uk/id/eprint/21113
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