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Cyclooctatetraene has been found experimentally to form the perpendicular binuclear sandwich compounds (η3,η3-C8H8)2Ni2 and [η5,5-(Me3Si)2C8H6]2Ti2. The entire series of such cyclooctatetraene sandwich compounds (C8H8)2M2 has now been examined by density functional theory. Bis(pentahapto) folded η5,η5-C8H8 rings are found in the lowest energy (C8H8)2M2 derivatives of the early transition metals Ti,...
Density functional theory methods (B3LYP and BP86) indicate that the preferred structures for such early transition metal derivatives are (η 8 -C 8 H 8 )M(η 4 -C 8 H 8 ) (M=Ti, V, Cr) with one octahapto η 8 -C 8 H 8 ring and one tetrahapto η 4 -C 8 H 8 ring. In such structures only 12 of the 16 carbon atoms...
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