Analysis of the Puzzling Exchange-Coupling Constants in a Series of Heterobimetallic Complexes.

ABSTRACT: The exchange-coupling constants (J) in a series of bimetallic complexes with an M²⁺(μ-OH)Fe³⁺ core (M = Mn, Fe, Ni, and Cu; series 1), which were reported in a recent study ( Sano et al. Inorg. Chem. 2017 , 56 , 14118 - 14128 ), have been analyzed with the help of density functional theory (DFT) calculations. The experimental J values of series 1 showed the remarkable property that they were virtually independent of metal M. This behavior contrasts with that observed for a related series of complexes with M²⁺Fe³⁺ cores reported by Chaudhuri and co-workers ( Biswas et al. Inorg. Chem. 2010 , 49 , 626 - 641 ) (series 2) in which J increases toward the upper end of the series. Broken symmetry DFT calculations for <

SUBMITTER: Biswas S 

PROVIDER: S-EPMC6790133 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature