DFT Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)](+)
An extensive density-functional theory (DFT) study has been conducted to shed light on the mechanisms of the recently reported gas-phase ion-molecule reactions of mass-selected [Ni(H)(OH)](-) with O-2 (M. Schlangen, H. Schwarz, Helv. Chim. Acta 2008, 91, 379). Except for the liberation of OH from the encounter complex, all of the other highly atom-specific processes can be explained in a consistent manner.
- Publisher
- WILEY-BLACKWELL
- Issue Date
- 2009
- Language
- English
- Article Type
- Article
- Keywords
FORBIDDEN CHEMICAL-REACTIONS; DENSITY-FUNCTIONAL THEORY; PD-MEDIATED ACTIVATION; GAS-PHASE CHEMISTRY; HYDRIDE BOND; ELECTRONIC STATES; DIOXIDE CATION; ION CHEMISTRY; OXIDE CATIONS; C-C
- Citation
HELVETICA CHIMICA ACTA, v.92, no.1, pp.151 - 164
- ISSN
- 0018-019X
- Appears in Collection
- CH-Journal Papers(저널논문)
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