Trinuclear and Tetranuclear Ruthenium Carbonyl Nitrosyls: Oxidation of a Carbonyl Ligand by an Adjacent Nitrosyl Ligand
oleh: Shengchun Chen, Xuejun Feng, Yaoming Xie, R. Bruce King, Henry F. Schaefer
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2024-09-01 |
Deskripsi
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.