Alkaline Earth Metals Activate N(2) and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study

Following the recent discovery of stable octa‐coordinated alkaline earth metals with N(2) and CO, the role of group II metals in the catalytic reduction of these ligands by means of density functional theory (DFT) calculations and conceptual DFT‐based reactivity indices is investigated. Cubic group ...

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Publicado no:Chemistry
Main Authors: Bettens, Tom, Pan, Sudip, De Proft, Frank, Frenking, Gernot, Geerlings, Paul
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2020
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7589404/
https://ncbi.nlm.nih.gov/pubmed/32515082
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/chem.202001585
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