Journal
INORGANIC CHEMISTRY
Volume 49, Issue 7, Pages 3086-3088Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic902577r
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Funding
- U.S. Department of Energy [DE-FG02-86ER45259]
- NERSC
- HPC Centers of North Carolina State University
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The temperature-induced charge transfer between the Mn and Fe sites in RbMn[Fe(CN)(6)] was analyzed by density functional theory calculations. Our analysis indicates that the extent of electron correlation (equivalently, the pairing energy or the on-site repulsion) is much greater for the Mnn+ ion than for the Fen+ ion (n = 2, 3). This surprising and counterintuitive finding is a consequence of the pi-back-donation effect of the CN ligands.
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