Ab initio investigations on the stabilities of AuOnq− (q = 0 to 3; n = 1 to 4) species: Superhalogen behavior of AuOn (n ≥ 2) and their interactions with an alkali metal
Article first published online: 17 DEC 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 8, pages 521–524, 15 April 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 521–524. DOI: 10.1002/qua.24599, .
- Issue published online: 3 MAR 2014
- Article first published online: 17 DEC 2013
- Manuscript Accepted: 2 DEC 2013
- Manuscript Revised: 13 NOV 2013
- Manuscript Received: 11 OCT 2013
- Council of Scientific and Industrial Research
- gold oxide;
- oxidation state;
- complex compounds;
- density functional theory
Theoretical density functional calculations are performed on AuOnq− species for q = 0–3 and n = 1–4 in various spin states. AuOn species are found to be relatively more stable in their mono-anionic forms and behave as superhalogens for n ≥ 2. The maximum oxidation state of Au is found to be +7 in these species, but limited to +5. This fact is explained by considering interactions of AuOn superhalogens with K atom and which leads to the formation of more stable KAuOn complex up to n = 3, only. Thus, the present study is expected not only to motivate the synthesis of a new class of salts but also to assign the maximum oxidation state of gold. © 2013 Wiley Periodicals, Inc.