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Theuergarten E, Bannenberg T, Walter MD, et al. Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems. Dalton Trans. 2014;43(4):1651-62doi: 10.1039/c3dt52742e.
Theuergarten, E., Bannenberg, T., Walter, M. D., Holschumacher, D., Freytag, M., Daniliuc, C. G., Jones, P. G., & Tamm, M. (2014). Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems. Dalton transactions (Cambridge, England : 2003), 43(4), 1651-62. https://doi.org/10.1039/c3dt52742e
Theuergarten, Eileen, et al. "Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems." Dalton transactions (Cambridge, England : 2003) vol. 43,4 (2014): 1651-62. doi: https://doi.org/10.1039/c3dt52742e
Theuergarten E, Bannenberg T, Walter MD, Holschumacher D, Freytag M, Daniliuc CG, Jones PG, Tamm M. Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems. Dalton Trans. 2014 Jan 28;43(4):1651-62. doi: 10.1039/c3dt52742e. PMID: 24217215.
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Dalton Trans. 2014 Jan 28;43(4):1651-62. doi: 10.1039/c3dt52742e.

Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems.

Dalton transactions (Cambridge, England : 2003)

Eileen Theuergarten, Thomas Bannenberg, Marc D Walter, Dirk Holschumacher, Matthias Freytag, Constantin G Daniliuc, Peter G Jones, Matthias Tamm

Affiliations

  1. Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, Hagenring 30, 38106 Braunschweig, Germany. [email protected].

PMID: 24217215 DOI: 10.1039/c3dt52742e

Abstract

The sterically demanding NHCs 1,3-di-tert-butylimidazolin-2-ylidene (1a), 1,3-di-tert-butyl-4,5-dimethylimidazolin-2-yildene (1b), and also the corresponding frustrated Lewis pair combinations 1a,b/B(C6F5)3 react readily with CO2 to form the NHC·CO2 (5a,b) and the NHC·CO2·B(C6F5)3 (9a,b) adducts, respectively. However, N2O activation and isolation of the NHC·N2O adduct (6) was only possible for NHC 1a. On heating, the NHC·N2O adduct 6 degrades to 1a, N2O, N2 and the urea derivative 7. Nevertheless, an NHC·N2O adduct of 1b was obtained with the FLP system 1b/B(C6F5)3. In contrast, for the FLP combination 1a/B(C6F5)3, N2O coordination appears to be slower than the self-deactivation. Hence, only the self-deactivation product 3 was observed under an N2O atmosphere. DFT calculations give insights into the CO2 and N2O activation process with 1a,b and 1a,b/B(C6F5)3.

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