Jump to main content
Jump to site search

Issue 38, 2013
Previous Article Next Article

Theoretical mechanism studies on the competitive CO-induced N–N bond cleavage of N2O with N–O bond cleavage mediated by (η5-C5Me5)Mo[N(iPr)C(Me)N(iPr)](CO)2

Author affiliations

Abstract

The reaction mechanism for CO-induced reduction of N2O mediated by (η5-C5Me5)Mo[N(iPr)C(Me)N(iPr)](CO)2 is studied using density functional theory (DFT). Two competitive pathways for the N–O and N–N bond cleavage are investigated in detail. The former generates N2, CO and a coproduct terminal Mo oxo complex, which is attacked by two CO to recycle the catalyst via oxygen atom transfer (OAT) in a four-step process. The latter contains three steps yielding a nitrosyl, isocyanate complex. The N–N bond cleavage occurs in step 3. The barriers of the key steps are numerically similar in the two paths. The calculated proportion of products is consistent with the experiment. The competition of N–O and N–N bond cleavage is also supported by NBO analysis.

Graphical abstract: Theoretical mechanism studies on the competitive CO-induced N–N bond cleavage of N2O with N–O bond cleavage mediated by (η5-C5Me5)Mo[N(iPr)C(Me)N(iPr)](CO)2

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Jun 2013, accepted on 12 Jul 2013 and first published on 15 Jul 2013


Article type: Paper
DOI: 10.1039/C3DT51629F
Citation: Dalton Trans., 2013,42, 13931-13939
  •   Request permissions

    Theoretical mechanism studies on the competitive CO-induced N–N bond cleavage of N2O with N–O bond cleavage mediated by (η5-C5Me5)Mo[N(iPr)C(Me)N(iPr)](CO)2

    N. Lu and H. Wang, Dalton Trans., 2013, 42, 13931
    DOI: 10.1039/C3DT51629F

Search articles by author

Spotlight

Advertisements