Synthesis of and Computational Studies on Novel Ansa -Zirconocenes Containing 2-Carbon and 4-Carbon Alkene Linkers

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Description: The synthesis of benzoyl- tert -butyl cyclopentadiene, tert -butyl-(2-methyl-2-propenyl) cyclopentadiene, and tert -butyl-(2-methyl-2-propenyl) cyclopentadienyl lithium are described here in. These three species are all isolated as mixtures of isomers. Isomer identification using NMR spectroscopy will be described. Metalation attempts of tert -butyl-(2-methyl-2-propenyl) cyclopentadienyl lithium under a range of conditions generated the desired metal complex bis [ tert -butyl-(2-methyl-2-propenyl) cyclopentadienyl] zirconium dichloride. Again, a mixture of isomers was observed, as evidence by NMR spectroscopy. In addition, DFT computational studies were performed on a series of novel ansa -zirconocenes containing 2-carbon and 4-carbon alkene linkers, including our three target zirconocenes [(CPhCPh)( t -Bu-C 5 H 3 ) 2 ]ZrCl 2 , [(CH 2 CMeCMeCH 2 )(C 5 H 4 )2]ZrCl 2 , and [(CH 2 CMeCMeCH 2 )( t -Bu-C 5 H 3 ) 2 ]ZrCl 2 . These computational studies have allowed us to study the Cp centroid -Metal-Cp centroid angle γ of these zirconium dichloride complexes, as well as the stretching frequencies ν COaverage of their dicarbonyl derivatives in hopes of gaining a better understanding of the geometry and electronics of these complexes.
Language: English
Format: Degree Work