Reductive elimination is a fundamental organometallic reaction step. Density functional theory (DFT) calculations were used to examine reductive elimination reactions for several metallocene complexes. Calculations include the evaluation of potential-energy landscapes for multiple electronic spin states, kinetic isotope effect values, and ab initio molecular dynamics simulations with explicit solvent. These calculations provide an in-depth, time-dependent view point of reductive elimination reactions.

Energy landscapes, isotope effects, and dynamic effects in metallocene reductive elimination reactions

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