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MCSCF-MRMP2 and DFT Exploratory Study on the Stability of Possible Intermediates in the Ru(H2O)6 2+ + H2O2 Reaction: Importance of the Multiconfigurational Character in the Description of the Ru=O Moiety
MCSCF-MRMP2 and DFT calculations were performed in order to analyze the stability and geometrical parameters of some possible intermediates for the reactions Ru2+ + H2O2 and Ru(H2O)6 2+ + H2O2. At MCSCF-MRMP2 level of calculation, the stability predicted for the RuIVO(H2O)5 2+ suggests an energetic...
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| Izdano u: | Journal of the Mexican Chemical Society |
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| Glavni autori: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Sociedad Química de México
2012
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| Teme: | |
| Online pristup: | https://www.redalyc.org/articulo.oa?id=47524533010 |
| Oznake: |
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