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- W4205471264 abstract "Density functional theory (DFT) methods indicated that the preferred geometries, spin states, and energetics of unsubstituted bis(pentadienyl)metal open sandwich complexes (C5H7)2M of the first row transition metals (M = Ti to Ni) are similar to those of the corresponding substituted and more stable (2,4-Me2C5H5)2M open sandwich complexes with 2,4-dimethylpentadienyl ligands. Structures with two fully bonded pentahapto η5-C5H7 ligands are energetically preferred for iron and for the transition metals to the left of iron in the Periodic Table. However, for the electron-rich first-row transition metals cobalt and nickel, structures with at least one trihapto η3-C5H7 ligand are preferred in order to prevent the electron configuration of the central metal atom from exceeding the favored 18-electrons. For the manganese systems (C5H7)2Mn and (2,4-Me2C5H5)2Mn the presence of the two methyl substituents is found to have little effect on the complicated potential energy surface with low-energy structures in the doublet, quartet, and sextet spin states." @default.
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- W4205471264 date "2022-01-01" @default.
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- W4205471264 title "Effect of methyl substituents on the preferred conformations of Bis(pentadienyl) open metallocenes" @default.
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- W4205471264 doi "https://doi.org/10.1016/j.jics.2022.100352" @default.
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