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Organometallic reaction dynamics

Metal-mediated organometallic reaction mechanisms are assumed to be appropriately described by minimum energy pathways mapped out by density functional theory (DFT) calculations. However, these static calculations only represent an average structure and lack mechanistic details from dynamical motion. We have recently discovered examples of organometallic reactions where dynamical influences cause the skipping of high-energy organometallic intermediates, which blurs the demarcation between classic mechanisms, such as concerted and two-step. Read about our work:

J. Am. Chem. Soc. 2018, 140, 11039-11045, Organometallics 2019, 38, 2280-2287 Cover of Issue 10:, Faraday Discussions, 2019, 220, 414-424!div Abstract, Organometallics 2020, ASAP,

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