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Homoleptic cyclopentadienyl derivatives of the early transition metals and lanthanides that have been synthesized include Cp 4 M (M=Ti, Zr, Ce, Hf, Th), Cp 3 M (M=Sc, Y, most lanthanides, Ti, Zr, Hf, Th), and Cp 2 M (M=Ti, V). Density functional theory shows that the Cp 4 M structures with unusual S 4 symmetry are saddle points for the d-block metals Ti, Zr,...
The structures of neutral monomeric R n BH 3−n and the radical anions (R=C 6 H 5 and C 6 F 5 ) have been optimized using density functional theory (B3LYP and BP86 methods) in order to evaluate their neutral-anion energy separations as indicated by their adiabatic electron affinities (EA ad ), vertical electron affinities (EA vert ...
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