Abstract
The main structural features of dO hexacoordinated alkyl complexes are analyzed by means of Extended Hiickel calculations. The geometrical distortions from the octahedral field around the metal as well as the distortions of the alkyl ligand (agostic group) are discussed. It is shown that the octahedral ligand field around the metal is not a minimum on the potential energy surface but that the actual minimum is very sensitive to the nature of the ligands. It is also shown that electron deficiency is not sufficient by itself to favor an agostic group. We thus analyze tetrahedral complexes and show why they do not have agostic groups.
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References
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Demolliens, A., Jean, Y., Elsenstein, O. (1986). Structural Distortions and Activation of a C-H Bond in Do Electron Deficient Alkyl Transition Metal Complexes. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_21
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DOI: https://doi.org/10.1007/978-94-009-4656-9_21
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