SciELO - Scientific Electronic Library Online

 
vol.56 número3Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics SimulationsThe Electrodonating and Electroaccepting Powers in Atoms índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Revista

Articulo

Indicadores

Links relacionados

  • No hay artículos similaresSimilares en SciELO

Compartir


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X

Resumen

TORRES, Ana Elizabeth; PANDIYAN, Thangarasu  y  COLMENARES, Fernando. MCSCF-MRMP2 and DFT Exploratory Study on the Stability of Possible Intermediates in the Ru(H2O)62+ + H2O2 Reaction: Importance of the Multiconfigurational Character in the Description of the Ru=O Moiety. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.287-293. ISSN 1870-249X.

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)62+ + H2O2. At MCSCF-MRMP2 level of calculation, the stability predicted for the RuIVO(H2O)52+ suggests an energetic preference of the reaction Ru(H2O)62+ + 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)52+ ion and therefore the energy gap between the possible investigated intermediates.

Palabras clave : MRMP2; DFT; Ruthenium oxo Compounds; Electron Correlation; RuIVO.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )

 

Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons