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Chirality and Relativistic Effects in Os3(CO)12
Maxim R Ryzhikov1, Irina V Mirzaeva1, Svetlana G Kozlova1
1Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia.
Molecules (Basel, Switzerland)
|July 2, 2021
Summary
Osmium carbonyl complexes exhibit chirality in their ground states, with twisted structures enabling transitions between left and right forms. Relativistic effects and parity violation play a role in this complex molecular behavior.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Inorganic Chemistry
Background:
- Osmium carbonyl clusters are important in organometallic chemistry.
- Understanding their structural and electronic properties is key to their reactivity.
- Relativistic effects and parity violation are increasingly recognized in heavy element chemistry.
Purpose of the Study:
- To determine the energy and structural parameters of Os3(CO)12.
- To investigate the influence of relativistic effects and parity violation.
- To elucidate the ground state symmetry and chiral properties of the cluster.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Inclusion of various levels of relativistic effects.
- Analysis of energy barriers and parity violation energy differences.
Main Results:
- The ground state of Os3(CO)12 possesses D3 symmetry, existing as left-twisted (D3S) or right-twisted (D3R) forms.
- Transitions between D3S and D3R states occur via a D3h transition state with a low activation barrier (~10^-14 kJ/mol).
- A small parity violation energy difference (~5 × 10^-10 kJ/mol) was calculated; an unusual three-center exchange interaction was identified within the {Os3} fragment, suppressing cluster chirality.
Conclusions:
- Osmium carbonyl clusters can exhibit stable chiral forms.
- Relativistic effects and parity violation contribute to the observed molecular properties.
- The interplay between osmium atoms influences and suppresses electron system chirality.
Keywords:
chiralityparity violating energy differencequantum chemistryrelativistic effectsstructure of the Os3(CO)12 clustersMore Related Videos
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