Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C-H Activation.
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DOI: 10.1021/jacs.1c01709
Abstract: The C-H activation reaction between Cp(PMe3)2Re and ethylene results in kinetic selectivity for the Re-vinyl hydride I over the thermodynamically more stable Cp(PMe3)2Re(η2-ethylene) π-complex II. While transition-state and variational transition-state structures were located for individual… read more here.
Keywords: coordination; direct dynamics; vinyl hydride; activation ... See more keywords