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A Combined Theoretical and Experimental Study of Efficient and Fast Titanocene-Catalyzed 3-exo Cyclizations.

The mechanism of titanocene mediated 3-exo cyclizations was investigated by a combined theoretical and experimental study. A gradient corrected density functional theory (DFT) method has been scaled against titanocene dichloride, the parent butenyl radical, and in bond dissociation energy (BDE) calc...

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Published in:Journal of the American Chemical Society Vol. 127; no. 19; pp. 7071 - 7078
Main Authors: Friedrich, Joachim, Dolg, Michael, Gansäuer, Andreas, Geich-Gimbel, Daniel, Lauterbach, Thorsten
Format: Article
Published: American Chemical Society 5/18/2005
Subjects:
Density functionals
Cyclopropane
Cycloalkanes
Thermodynamics
Physical & theoretical chemistry
Propane
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