Quasiclassical direct dynamics trajectory simulations of organometallic reactions
DH Ess - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Homogeneous metal-mediated organometallic reactions represent a very large
and diverse reaction class. Density functional theory calculations are now routinely carried …
and diverse reaction class. Density functional theory calculations are now routinely carried …
Direct dynamics trajectories reveal nonstatistical coordination intermediates and demonstrate that σ and π-coordination are not required for rhenium (I)-mediated …
B Yang, A Schouten, DH Ess - Journal of the American Chemical …, 2021 - ACS Publications
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 …
selectivity for the Re-vinyl hydride I over the thermodynamically more stable Cp (PMe3) 2Re …
Trajectory-Based Time-Resolved Mechanism for Benzene Reductive Elimination from Cyclopentadienyl Mo/W Phenyl Hydride Complexes
JI Wheeler, AJ Schaefer, DH Ess - The Journal of Physical …, 2024 - ACS Publications
Calculated potential energy structures and landscapes are very often used to define the
sequence of reaction steps in an organometallic reaction mechanism and interpret kinetic …
sequence of reaction steps in an organometallic reaction mechanism and interpret kinetic …
Timing and structures of σ-bond metathesis C–H activation reactions from quasiclassical direct dynamics simulations
Metal-mediated σ-bond metathesis and σ-complex-assisted metathesis (σ-CAM) reactions
represent a major class of alkane C–H activation reactions. Here, we present quasiclassical …
represent a major class of alkane C–H activation reactions. Here, we present quasiclassical …
Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination during Au-and Pd-Catalyzed Diol Cyclizations
Au and Pd complexes have emerged as highly effective π-bond cyclization catalysts to
construct heterocycles. These cyclization reactions are generally proposed to proceed …
construct heterocycles. These cyclization reactions are generally proposed to proceed …