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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Bibliographic Details
Published in:Chemistry
Main Authors: Bettens, Tom, Pan, Sudip, De Proft, Frank, Frenking, Gernot, Geerlings, Paul
Format: Artigo
Language:Inglês
Published: John Wiley and Sons Inc. 2020
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Online Access: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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