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
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| Format: | Artículo científico |
| Sprache: | en |
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Sociedad Química de México
2012
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| _version_ | 1876446159697870848 |
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| author | Ana Elizabeth Torres |
| author_facet | Ana Elizabeth Torres |
| contents | 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 Ana Elizabeth Torres Thangarasu Pandiyan Fernando Colmenares Multidisciplinaria (Ciencias Naturales y Exactas) DFT MRMP2 RuIVO Electron Correlation Ruthenium oxo Compounds 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 preference of the reaction Ru(H2O)6 2+ + H2O2 toward the products involving this high-valence intermediate, in agreement with the commonly accepted mechanism for this kind of reactions. Due to its multiconfigurational character, the DFT approaches used in this work exhibited some limitations for properly describing the RuOIV(H2O)5 2+ ion and therefore the energy gap between the possible investigated intermediates. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47524533010 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.56 |
| format | Artículo científico |
| id | redalyc_47524533010 |
| institution | Redalyc |
| language | en |
| publishDate | 2012 |
| publisher | Sociedad Química de México |
| spellingShingle | 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 Ana Elizabeth Torres Multidisciplinaria (Ciencias Naturales y Exactas) DFT MRMP2 RuIVO Electron Correlation Ruthenium oxo Compounds 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 Ana Elizabeth Torres Thangarasu Pandiyan Fernando Colmenares Multidisciplinaria (Ciencias Naturales y Exactas) DFT MRMP2 RuIVO Electron Correlation Ruthenium oxo Compounds 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 preference of the reaction Ru(H2O)6 2+ + H2O2 toward the products involving this high-valence intermediate, in agreement with the commonly accepted mechanism for this kind of reactions. Due to its multiconfigurational character, the DFT approaches used in this work exhibited some limitations for properly describing the RuOIV(H2O)5 2+ ion and therefore the energy gap between the possible investigated intermediates. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47524533010 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.56 |
| title | 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 |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) DFT MRMP2 RuIVO Electron Correlation Ruthenium oxo Compounds |
| url | https://www.redalyc.org/articulo.oa?id=47524533010 |