Energetics and mechanism of ammonia synthesis through the Chatt Cycle: conditions for a catalytic mode and comparison with the Schrock Cycle.

@article{Stephan2008EnergeticsAM,
  title={Energetics and mechanism of ammonia synthesis through the Chatt Cycle: conditions for a catalytic mode and comparison with the Schrock Cycle.},
  author={Gerald C Stephan and Chinnappan Sivasankar and Felix Studt and Felix Tuczek},
  journal={Chemistry},
  year={2008},
  volume={14 2},
  pages={644-52}
}
Through a series of DFT calculations the energy profile of the Chatt cycle is evaluated. This is the counterpiece of our earlier investigations of the Schrock cycle (Angew. Chem. 2005, 117, 5783; Angew. Chem. Int. Ed. 2005, 44, 5639), applying the same quantumchemical methodology and approximations. As for the Schrock cycle, decamethylchromocene acts as reductant. The protonation reactions are considered to be mediated by HBF4/diethyl ether or lutidinium. For all protonation and reduction steps… CONTINUE READING

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