What question did this study set out to answer?

To determine the preferred reaction mechanism and energy barriers for ethylene dimerization over a faujasite zeolite catalyst.

June 13, 2005ChemPhysChem

Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method

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Authors

SNSupawadee Namuangruk‬National Science and Technology Development Agency PPPiboon PantuCalifornia Institute of Technology JLJumras LimtrakulVidyasirimedhi Institute of Science and Technology

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Implication

Computational modeling reveals a stepwise pathway governs ethylene dimerization over faujasite zeolite, indicating surface ethoxide formation controls reaction kinetics.

Key Points

To determine the preferred reaction mechanism and energy barriers for ethylene dimerization over a faujasite zeolite catalyst.
Modeled an 84T cluster of faujasite zeolite using the three-layer ONIOM3(MP2/6-311++G(d,p):HF/6-31G(d):UFF) hybrid computational scheme.
Calculated and compared activation barriers for both stepwise and concerted reaction pathways.
The stepwise mechanism proceeds via an initial rate-determining protonation to form surface ethoxide with an activation barrier of 30.06 kcal mol⁻¹, followed by C–C coupling requiring 28.87 kcal mol⁻¹.
The concerted pathway exhibits a single-step simultaneous protonation and C–C bond formation barrier of 38.08 kcal mol⁻¹, demonstrating that the lower-energy stepwise pathway dominates.

Cite This Study

Namuangruk‬ et al. (2005) studied this question.

synapsesocial.com/papers/69d8f3191ab91f1400bedbce https://doi.org/10.1002/cphc.200500023

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Implication

Computational modeling reveals a stepwise pathway governs ethylene dimerization over faujasite zeolite, indicating surface ethoxide formation controls reaction kinetics.

Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method

Discussion

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Implication

Key Points

Cite This Study

Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method

Discussion

Member takes

Implication

Key Points

Cite This Study

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