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

Authors

  • Ana Elizabeth Torres Universidad Nacional Autónoma de México
  • Thangarasu Pandiyan Pandiyan Universidad Nacional Autónoma de México
  • Fernando Colmenares Universidad Nacional Autónoma de México

DOI:

https://doi.org/10.29356/jmcs.v56i3.292

Keywords:

MRMP2, DFT, Ruthenium oxo Compounds, Electron Correlation, RuIVO

Abstract

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(H2O2)5 2+ suggests an energetic preference of the reaction Ru(H2O2)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(H2O2)5 2+ ion and therefore the energy gap between the possible investigated intermediates.

Downloads

Download data is not yet available.

Author Biographies

Ana Elizabeth Torres, Universidad Nacional Autónoma de México

Departamento de Física y Química Teórica, Facultad de Química

Thangarasu Pandiyan Pandiyan, Universidad Nacional Autónoma de México

Departamento de Química Inorgánica y Nuclear, Facultad de Química,

Fernando Colmenares, Universidad Nacional Autónoma de México

Departamento de Física y Química Teórica, Facultad de Química

Downloads

Published

2017-10-12

Issue

Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Section

Regular Articles

License

Authors who publish with this journal agree to the following terms:

  • Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
  • Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.