Redox and structural properties of accessible actinide(ii) metallocalixarenes (Ac to Pu): a relativistic DFT study.

ABSTRACT: The redox properties of actinides play a significant role in manipulating organometallic chemistry and energy/environment science, for being involved in fundamental concepts (oxidation state, bonding and reactivity), nuclear fuel cycles and contamination remediation. Herein, a series of trans-calix[2]pyrrole[2]benzene (H₂L²) actinide complexes (An = Ac-Pu, and oxidation states of +II and +III) have been studied by relativistic density functional theory. Reduction potentials (E ⁰) of [AnL²]⁺/[AnL²] were computed within -2.45 and -1.64 V versus Fc⁺/Fc in THF, comparable to experimental values of -2.50 V for [UL^1e]/[UL^1e]^- (H₃L^1e = (^Ad,M

SUBMITTER: Niu S 

PROVIDER: S-EPMC9055483 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature