Abstract
Unimolecular and bimolecular methane eliminations of TiMe4 have been studied using ab initio molecular orbital theory. Geometry optimizations were performed with the 3-21G and HW3 (equivalent to the 6−31G*) basis sets. The energies were further evaluated with the MP2/HW3 calculations. We predict a high activation energy for unimolecular methane elimination but a low activation energy for bimolecular methane elimination. For Ti(CH2CMe3)4, neopentane elimination through α- and γ-hydrogen abstractions has been studied with the 3-21G basis set. We predict an intrinsic preference for α-hydrogen abstraction over γ-hydrogen abstraction. This preference is enhanced by the bulkiness of the alkyl ligands.
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