Alkaline Earth Metals Activate N₂ and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study.

ABSTRACT: Following the recent discovery of stable octa-coordinated alkaline earth metals with N₂ 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 IV and octahedral group VI transition metal complexes as well as the free ligands are computed for reference. The outer and most accessible atoms of N₂ and CO become much more nucleophilic and electrophilic in all complexes, relevant for N₂ fixation, as probed by the Fukui function and local softness. Within one row of the periodic table, the alkaline earth complexes often show the strongest activation. On the contrary, the electrostatic character is found to be vi

SUBMITTER: Bettens T 

PROVIDER: S-EPMC7589404 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature