Affiliation:
1. School of Petrochemical Engineering, Changzhou University, Changzhou 213164, China
2. Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
Abstract
Trinuclear and tetranuclear ruthenium carbonyls of the types Ru3(CO)n(NO)2, Ru3(N)(CO)n(NO), Ru3(N)2(CO)n, Ru3(N)(CO)n(NCO), Ru3(CO)n(NCO)(NO), Ru4(N)(CO)n(NO), Ru4(N)(CO)n(NCO), and Ru4(N)2(CO)n related to species observed experimentally in the chemistry of Ru3(CO)10(µ-NO)2 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 Ru4N unit with terminal CO groups and a non-bonded pair of ruthenium atoms bridged by a nitrosyl or isocyanate group.
Funder
Advanced Catalysis and Green Manufacturing Collaborative Innovation Center, Changzhou University
Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, Changzhou University in China
U.S. Department of Energy, Basic Energy Sciences, Division of Chemistry, Computational and Theoretical Chemistry (CTC) Program