Theoretical investigations on the superhalogen properties and interaction of PdOn (n = 1–5) species
Article first published online: 10 OCT 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 5, pages 328–332, 5 March 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 328–332. DOI: 10.1002/qua.24564, ,
- Issue published online: 20 JAN 2014
- Article first published online: 10 OCT 2013
- Manuscript Accepted: 23 SEP 2013
- Manuscript Revised: 20 SEP 2013
- Manuscript Received: 22 AUG 2013
- palladium oxide;
- density functional theory
Density functional calculations on the ground state geometries and stabilities of PdOn species (n = 1–5) are performed in neutral as well as anionic forms. Calculations reveal that Pd can bind stably with four O atoms indicating the maximum oxidation state of Pd as high as +8. The electron affinities of PdOn suggest that these species behave as superhalogens for n ≥ 2. The large electron affinities of PdOn species along with stability of their anions point toward the synthesis of new class of compounds having unusual oxidizing capabilities. This possibility is explored by considering the interaction of PdO2 superhalogen with Ca atom which forms a stable CaPdO2 complex. In this complex, PdO2 unit closely mimics the behavior of O atom when compared with CaO molecule. © 2013 Wiley Periodicals, Inc.