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OsB9 -: An Aromatic Osmium-Centered Monocyclic Boron Ring
Rui Yu1, Sudip Pan2,3, Zhong-Hua Cui1,4
1Institute of Atomic and Molecular Physics, Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Jilin University, Changchun, China.
Frontiers in Chemistry
|September 27, 2021
Summary
OsB9- is a new borometallic molecular wheel. Unlike FeB9-, RuB9- and OsB9- are stable singlet molecular wheels with dual aromaticity, contributing to their unique electronic structures.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Transition-metal-centered monocyclic boron wheels are planar hypercoordinate species.
- FeB9- and RuB9- clusters were previously studied, exhibiting singlet D9 symmetry.
Purpose of the Study:
- To explore the potential energy surfaces of MB9- (M = Fe, Ru, Os) clusters.
- To introduce OsB9- as a novel transition-metal-centered borometallic molecular wheel.
- To investigate the structural and electronic properties of these species.
Main Methods:
- Detailed potential energy surface explorations.
- Computational modeling of transition-metal-centered boron clusters.
- Chemical bonding analyses.
Main Results:
- OsB9- is identified as a new borometallic molecular wheel.
- The global minimum for FeB9- is a triplet state with Cs symmetry, distinct from its heavier homologues.
- RuB9- and OsB9- are stable singlet molecular wheels with D9 symmetry.
- Dual sigma + pi aromaticity in RuB9- and OsB9- arises from delocalized sigma and pi bonds.
Conclusions:
- OsB9- expands the gallery of transition-metal-centered borometallic molecular wheels.
- The electronic structure of RuB9- and OsB9- is characterized by dual aromaticity, ensuring high stability.
- Spin state and symmetry vary across the Fe, Ru, Os series, highlighting unique electronic properties.
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