Published September 12, 2022 | Version 1.0
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Electronic Supporting Information for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex

  • 1. UBC Okanagan
  • 2. Montana State University

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Description

The dataset provides electronic supporting information in the format of XYZ molecular files, formatted Gaussian checkpoint files, and cube files for atomic spin density distributions for selected complexes obtained while investigating the catalytic mechanism of ammonia oxidation to dinitrogen using a N-heterocyclic carbene containing nickelocene complex.

The level of theory used for all calculations is omega-B97xD with def2TZVP basis set. All calculations were performed using the Gaussian16 suite of programmes.

Model Set 1 contains the metal free compounds and were used to calculate the overall thermodynamics of the ammonia oxidation reaction.

Model Set 2 corresponds to the most truncated, in vacuo optimized structures.

Model Set 3 comprises from non-truncated, realistic structures embedded in polarizable continuum model of benzene.

 

Notes

Stephens D.N., Szilagyi R.K., Roehling P.N., Arulsamy N., Mock* M.T.:
Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
Angewandte Chemie, International Edition2022, 62(1), e202213462
DOI: 10.1002/anie.202213462

Files

formatted checkpoints.zip

Files (187.5 MB)

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md5:136124a1367e3f8919f33c12e2ea80a9
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md5:eb42562dd3bb745fd73df32d73596fd7
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Additional details

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Is published in
Publication: 10.1002/anie.202213462 (DOI)

References

  • DOI: 10.1002/anie.202213462