English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

MCSCF-MRMP2 and DFT calculations were performed in order to analyze the stability and geometrical parameters of some possible intermediates for the reactions Ru 2+ + H2O2 and Ru(H2O)6 2+ + H2O2. At MCSCF-MRMP2 level of calculation, the stability predicted for the Ru IV O(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 RuO IV (H2O)5 2+ ion and therefore the energy

journal of the mexican chemical society

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