Cr(I)-Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 Handshake.

ABSTRACT: In this article, a Cr^I-Cr^I-based system stabilized by two monovalent terphenyl ligands Ar'CrCrAr' (Ar' = C₆H₂-2,6-(C₆H₃-2,6-Pr₂ ⁱ)₂-4-SiMe₃) is revisited. It is shown that multideterminant ab initio (CASSCF, NEVPT2) and DFT (BLYP, B3LYP as well as ωB97X-D, M06-2X, and B3LYP-GD3) calculations are capable of addressing this system in a consistent way: the spin state ordering, the presence of antiferromagnetic interaction within the Cr^I-Cr^I moiety, and the optimized geometry. Singlet is found to be the ground state by all methods, the broken-symmetry (BS) one in the case of DFT. The singlet CASSCF effective bond order of 3.36 is well resolved by BS singlet

SUBMITTER: Hlincik A 

PROVIDER: S-EPMC12547557 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature