Dinitrogen Activation Mediated by the (P₂P^Ph)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling.

ABSTRACT: Herein, we report the estimation of the extent of dinitrogen activation by different charged and structural forms of (P₂P^Ph)Fe biomimetic catalysts, which, in the presence of light, exhibit significant yield in the N₂-to-NH₃ conversion. Complete active space self-consistent field (CASSCF) calculations have been used to determine the electronic structure of different reduced forms of the mononuclear complexes: the neutral (P₂P^Ph)Fe(N₂)₂ adduct and the anionic [(P₂P^Ph)Fe(N₂)]^- and [(P₂P^Ph)Fe(N₂)]^2- complexes. These calculations also revealed that the extent of reduction of a dinitrogen molecule reaches up to one electr

SUBMITTER: Zapata-Rivera J 

PROVIDER: S-EPMC10954229 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature