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10.3390/molecules30173549
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Unveiling the Catalytic Pathway of Rh(II)/Silicalite-2 in Propene Carbonylation to Methyl Butyrate: A DFT Study

by
Lu Wang
,
Xingyong Wang
,
Hongchen Li
,
He Chen
,
Wanru Feng
,
Zerun Zhao
,
Fujun Zhao
,
Shuai Lei
,
Zhanggui Hou
* and
Songbao Fu
*
CNOOC Institute of Chemicals & Advanced Materials, Beijing 102209, China
*
Authors to whom correspondence should be addressed.
Molecules 2025, 30(17), 3549; https://doi.org/10.3390/molecules30173549
Submission received: 5 August 2025 / Revised: 25 August 2025 / Accepted: 26 August 2025 / Published: 29 August 2025
(This article belongs to the Section Computational and Theoretical Chemistry)
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Abstract

The hydroesterification of olefins provides a highly efficient way to produce high value-added ester products from simple and abundant olefin feedstocks. In this work, DFT calculation was performed to investigate the detailed reaction mechanism of propene hydroesterification over Rh(II)/Silicalite-2 catalysts. Three possible mechanistic pathways were systematically explored and compared in terms of their adsorption configurations, reaction energies, and transition-state barriers. Among them, the Carbonylation-First pathway exhibited the most favorable energy profile with the lowest overall kinetic barriers, indicating it to be the most likely way for ester formation. A comparison of methyl butyrate and methyl isobutyrate formation revealed that the linear product is energetically more favorable, particularly along the Carbonylation-First pathway. Moreover, the Rh(II) center demonstrates a different catalytic effect over conventional Rh(I) species by significantly lowering the energy barrier for CO insertion, a key step in both hydroformylation and hydroesterification. These findings provide fundamental insight into the role of Rh(II)/zeolite systems in carbonylation reactions and offer theoretical guidance for the design of catalysts.
Keywords: Rh(II)/Silicalite-2 catalysis; propene; hydroesterification; methyl butyrate; density functional theory Rh(II)/Silicalite-2 catalysis; propene; hydroesterification; methyl butyrate; density functional theory
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MDPI and ACS Style

Wang, L.; Wang, X.; Li, H.; Chen, H.; Feng, W.; Zhao, Z.; Zhao, F.; Lei, S.; Hou, Z.; Fu, S. Unveiling the Catalytic Pathway of Rh(II)/Silicalite-2 in Propene Carbonylation to Methyl Butyrate: A DFT Study. Molecules 2025, 30, 3549. https://doi.org/10.3390/molecules30173549

AMA Style

Wang L, Wang X, Li H, Chen H, Feng W, Zhao Z, Zhao F, Lei S, Hou Z, Fu S. Unveiling the Catalytic Pathway of Rh(II)/Silicalite-2 in Propene Carbonylation to Methyl Butyrate: A DFT Study. Molecules. 2025; 30(17):3549. https://doi.org/10.3390/molecules30173549

Chicago/Turabian Style

Wang, Lu, Xingyong Wang, Hongchen Li, He Chen, Wanru Feng, Zerun Zhao, Fujun Zhao, Shuai Lei, Zhanggui Hou, and Songbao Fu. 2025. "Unveiling the Catalytic Pathway of Rh(II)/Silicalite-2 in Propene Carbonylation to Methyl Butyrate: A DFT Study" Molecules 30, no. 17: 3549. https://doi.org/10.3390/molecules30173549

APA Style

Wang, L., Wang, X., Li, H., Chen, H., Feng, W., Zhao, Z., Zhao, F., Lei, S., Hou, Z., & Fu, S. (2025). Unveiling the Catalytic Pathway of Rh(II)/Silicalite-2 in Propene Carbonylation to Methyl Butyrate: A DFT Study. Molecules, 30(17), 3549. https://doi.org/10.3390/molecules30173549

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