Trinuclear and Tetranuclear Ruthenium Carbonyl Nitrosyls: Oxidation of a Carbonyl Ligand by an Adjacent Nitrosyl Ligand
Trinuclear and tetranuclear ruthenium carbonyls of the types Ru<sub>3</sub>(CO)<i><sub>n</sub></i>(NO)<sub>2</sub>, Ru<sub>3</sub>(N)(CO)<i><sub>n</sub></i>(NO), Ru<sub>3</sub>(N)<sub>2</sub>(CO)<i><sub>n</sub></i>, Ru<sub>3</sub>(N)(CO)<i><sub>n</sub></i>(NCO), Ru<sub>3</sub>(CO)<i><sub>n</sub></i>(NCO)(NO), Ru<sub>4</sub>(N)(CO)<i><sub>n</sub></i>(NO), Ru<sub>4</sub>(N)(CO)<i><sub>n</sub></i>(NCO), and Ru<sub>4</sub>(N)<sub>2</sub>(CO)<i><sub>n</sub></i> related to species observed experimentally in the chemistry of Ru<sub>3</sub>(CO)<sub>10</sub>(µ-NO)<sub>2</sub> have been investigated using density functional theory. In all cases, the experimentally observed structures have been found to be low-energy structures. The low-energy trinuclear structures typically have a central strongly bent Ru-Ru-Ru chain with terminal CO groups and bridging nitrosyl, isocyanate, and/or nitride ligands across the end of the chain. The low-energy tetranuclear structures typically have a central Ru<sub>4</sub>N unit with terminal CO groups and a non-bonded pair of ruthenium atoms bridged by a nitrosyl or isocyanate group.
Authors
- Sheng‐Chun Chen (ORCID: https://orcid.org/0000-0002-3608-1581)
- Yaoming Xie (ORCID: https://orcid.org/0000-0001-8091-5478)
- Henry F. Schaefer (ORCID: https://orcid.org/0000-0003-0252-2083)
- R. Bruce King (ORCID: https://orcid.org/0000-0001-9177-5220)
- Xuejun Feng
Institutions
- University of Georgia (US)
- Changzhou University (CN)
Publication Details
- Journal
- Molecules
- Published
- 2024-09-03
- DOI
- https://doi.org/10.3390/molecules29174165
- Citations
- 1
- Primary Topic
- Organometallic Complex Synthesis and Catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.25
Funders
- U.S. Department of Energy