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- W2062584818 abstract "Abstract Structural trends within the series of trimetallics Cr2M(dpa)4Cl2, M = Cr, Mn, Fe, Ni and Zn offer an important test bed for the theoretical treatment of the quadruple Cr–Cr bond. Cr–Cr bond lengths are dramatically functional dependent, reflecting the different treatment of exchange and correlation in each case. The presence of a paramagnetic heterometal in a Cr2M(dpa)4Cl2 array has the effect of elongating the Cr–Cr bond by polarising the spin density in the Cr–Cr σ bond, effectively seeding the localisation of the remaining π and δ components." @default.
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- W2062584818 date "2015-01-01" @default.
- W2062584818 modified "2023-09-27" @default.
- W2062584818 title "Structure and bonding in trimetallic arrays containing a Cr–Cr quadruple bond: A challenge to density functional theory" @default.
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- W2062584818 doi "https://doi.org/10.1016/j.ica.2014.08.061" @default.
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