Formation of the N≡N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compound

Park, Sungho V.; Corcos, Amanda R.; Jambor, Alexander N.; Yang, Tzuhsiung; Berry, John F.

doi:10.1021/jacs.1c13396

Title: Formation of the N≡N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compound

Journal Article · 07 February 2022 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.1c13396 · OSTI ID:1860490

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^[2]; Jambor, Alexander N. ^[2];

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Univ. of Wisconsin, Madison, WI (United States); University of Wisconsin, Madison
Univ. of Wisconsin, Madison, WI (United States)

Construction of nitrogen–nitrogen triple bonds via homocoupling of metal nitrides is an important fundamental reaction relevant to a potential Nitrogen Economy. Here, we report that room temperature photolysis of Ru₂(chp)₄N₃ (chp– = 2-chloro-6-hydroxypyridinate) in CH₂Cl₂ produces N₂ via reductive coupling of Ru2(chp)4N nitrido species. Computational analysis reveals that the nitride coupling transition state (TS) features an out-of-plane “zigzag” geometry instead of the anticipated planar zigzag TS. However, with intentional exclusion of dispersion correction, the planar zigzag TS geometry can also be found. Both the out-of-plane and planar zigzag TS geometries feature two important types of orbital interactions: (1) donor–acceptor interactions involving intermolecular donation of a nitride lone pair into an empty Ru–N π* orbital and (2) Ru–N π to Ru–N π* interactions derived from coupling of nitridyl radicals. The relative importance of these two interactions is quantified both at and after the TS. Our analysis shows that both interactions are important for the formation of the N–N σ bond, while radical coupling interactions dominate the formation of N–N π bonds. Comparison is made to isoelectronic Ru₂-oxo compounds. Formation of an O–O bond via bimolecular oxo coupling is not observed experimentally and is calculated to have a much higher TS energy. As a result, the major difference between the nitrido and oxo systems stems from an extremely large driving force, ~–500 kJ/mol, for N–N coupling vs a more modest driving force for O–O coupling, –40 to –140 kJ/mol.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0021021

OSTI ID:: 1860490

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 7 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Mathematical methods
Nitrides
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Title: Formation of the N≡N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compound

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