Radical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry.

ABSTRACT: The computational study of an unprecedented reactivity of coinage metal-aluminyl complexes with dihydrogen is reported. In close resemblance to group 14 dimetallenes and dimetallynes, the complexes are predicted to activate H₂ under mild conditions. Two different reaction pathways are found disclosing a common driving force, i.e., the nucleophilic behavior of the electron-sharing M-Al (M = Cu, Ag, Au) bond, which enables a cooperative and diradical-like mechanism. This mode of chemical reactivity emerges as a new paradigm for dihydrogen activation and calls for experimental feedback.

SUBMITTER: Sorbelli D 

PROVIDER: S-EPMC9890964 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature