Abstract
In this work, typical alkenes and Grubbs–Hoveyda catalyst (Cat1) were selected to study the mechanism and kinetic parameters (the entropies, enthalpies, free energies, and rate constants) for the initiation reaction of Cat1 through employing the solution translational entropy model (THERMO program) exploited by us. The calculated results are in better agreement with the experimental ones reported by Plenio et al. compared with those obtained by using the default entropy model embedded in Gaussian software.
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ACKNOWLEDGMENTS
This work was jointly supported by the Natural Science Foundation of Shandong Province (no. ZR2018LB016) and the Talent Team Culturing Plan for Leading Disciplines of University in Shandong.
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Fang Yuan, Han, L. & Liu, T. Theoretical Study on the Mechanisms and Kinetic Parameters for the Initiation Reaction of Grubbs–Hoveyda Catalyst. Russ. J. Phys. Chem. 94, 1034–1039 (2020). https://doi.org/10.1134/S0036024420050271
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DOI: https://doi.org/10.1134/S0036024420050271