Danielle Temple: "Novel TpRe (CO2) Complexes"
Novel TpRe(CO)3 Complexes
This research is part of a larger project detailed in the paper Computational Study of Methane Activation by TpRe(CO)2 and CpRe(CO)2 with a Stereoelectronic
Comparison of Cyclopentadienyl and Scorpionate Ligands. A comparison of the steric and electronic properties of substituted cyclopentadiene-borate complexes and substituted tris-pyrazolylborate complexes was carried out in detail using cone angels to gauge steric parameters and stretching frequencies of the carbonyl groups to gauge the electronic parameters of each species. The focus was on determining a tris-pyrazolyborate complex that could activate a carbon-hydrogen bond in a similar way to that of the parent cyclopentadiene-borate complex. After examining known tris-pyrazolyl species with know crystal structures, novel complexes were examined. It was determined that a tris-substitued NH2 or Me derivative of the tris-pyrazolylborate complex would perform best at activating a carbon-hydrogen bond; ab initio calculations on this process are pending.