Ontology highlight
ABSTRACT:
SUBMITTER: Bettens T
PROVIDER: S-EPMC7589404 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
Bettens Tom T Pan Sudip S De Proft Frank F Frenking Gernot G Geerlings Paul P
Chemistry (Weinheim an der Bergstrasse, Germany) 20200906 56
Following the recent discovery of stable octa-coordinated alkaline earth metals with N<sub>2</sub> 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 N<sub>2</sub> and CO become much more nucl ...[more]