Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00541747" target="_blank" >RIV/61388963:_____/21:00541747 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/21:00541747
Result on the web
<a href="https://doi.org/10.1021/acs.jpca.0c11237" target="_blank" >https://doi.org/10.1021/acs.jpca.0c11237</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.0c11237" target="_blank" >10.1021/acs.jpca.0c11237</a>

Result language
angličtina
Original language name
Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes
Original language description
Complexes with two or more magnetically coupled metal ions have attracted considerable attention as catalysts of many vital processes, single-molecule magnets, or spin-crossover compounds. Elucidation of their electronic structures is essential for understanding their catalytic and magnetic properties. Here, we provide an unprecedented insight into exchange-coupling mechanisms between the magnetic centers in six prototypical bis-μ-oxo bimetallic M2O2 complexes, including two biologically relevant models of non-heme iron enzymes. Employing multiconfigurational/multireference methods and related orbital entanglement analysis, we revealed the essential and counterintuitive role of predominantly unoccupied valence metal d orbitals in their strong antiferromagnetic coupling. We found that the participation of these orbitals is twofold. First, they enhance the superexchange between the singly occupied d orbitals. Second, they become substantially occupied and thus directly magnetically active, which we perceive as a new mechanism of the exchange interaction between the magnetic transition metal centers.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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