Chirality and Relativistic Effects in Os3(CO)12
Autor: | Yuri V. Mironov, Svetlana G. Kozlova, Irina V. Mirzaeva, Maxim R. Ryzhikov |
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Jazyk: | angličtina |
Rok vydání: | 2021 |
Předmět: |
structure of the Os3(CO)12 clusters
Pharmaceutical Science chemistry.chemical_element chirality Organic chemistry 010402 general chemistry 01 natural sciences Molecular physics Quantum chemistry Article Analytical Chemistry relativistic effects quantum chemistry QD241-441 0103 physical sciences Drug Discovery Osmium Physical and Theoretical Chemistry Physics 010304 chemical physics parity violating energy difference Exchange interaction Parity (physics) 0104 chemical sciences chemistry Chemistry (miscellaneous) Molecular Medicine Density functional theory Relativistic quantum chemistry Chirality (chemistry) Ground state |
Zdroj: | Molecules, Vol 26, Iss 3333, p 3333 (2021) Molecules Volume 26 Issue 11 |
ISSN: | 1420-3049 |
Popis: | The energy and structural parameters were obtained for all forms of the carbonyl complex of osmium Os3(CO)12 with D3h and D3 symmetries using density functional theory (DFT) methods. The calculations took into account various levels of relativistic effects, including those associated with nonconservation of spatial parity. It was shown that the ground state of Os3(CO)12 corresponds to the D3 symmetry and thus may be characterized either as left-twisted (D3S) or right-twisted (D3R). The D3S↔D3R transitions occur through the D3h transition state with an activation barrier of ~10–14 kJ/mol. Parity violation energy difference (PVED) between D3S and D3R states equals to ~5 × 10−10 kJ/mol. An unusual three-center exchange interaction was found inside the {Os3} fragment. It was found that the cooperative effects of the mutual influence of osmium atoms suppress the chirality of the electron system in the cluster. |
Databáze: | OpenAIRE |
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