The DOI matches its Crossref record; 79 of the 79 references it cites were found in a registry or an index.
A DFT Study on the Mechanism of the Cycloaddition Reaction of CO2 to Epoxides Catalyzed by Zn(Salphen) Complexes
Abstract
The reaction mechanism for the Zn(salphen)/NBu 4 X (X=Br, I) mediated cycloaddition of CO 2 to a series of epoxides, affording five‐membered cyclic carbonate products has been investigated in detail by using DFT methods. The ring‐opening step of the process was examined and the preference for opening at the methylene (C β) or methine carbon (C α) was established. Furthermore, calculations were performed to clarify the reasons for the lethargic behavior of internal epoxides in the presence of the binary catalyst. Also, the CO 2 insertion and the ring‐closing steps have been explored for six differently substituted epoxides and proved to be significantly more challenging compared with the ring‐opening step. The computational findings should allow the design and application of more efficient catalysts for organic carbonate formation.
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Cites
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Cited by
Recent Advances in the Catalytic Preparation of Cyclic Organic Carbonates
Martín, C., Fiorani, G., & Kleij, A. W. (2015) · ACS Catalysis · doi:10.1021/cs5018997 · Cited by 1,037
Self-citationRecent advances in the synthesis of cyclic carbonates via CO2 cycloaddition to epoxides
Rehman, A., Saleem, F., Javed, F., Ikhlaq, A., Ahmad, S. W., & Harvey, A. (2021) · Journal of Environmental Chemical Engineering · doi:10.1016/j.jece.2021.105113 · Cited by 281
Strianese, M., Pappalardo, D., Mazzeo, M., Lamberti, M., & Pellecchia, C. (2020) · Dalton Transactions · doi:10.1039/d0dt02639e · Cited by 68
Metadata
- Authors
- Castro‐Gómez, F., Salassa, G., Kleij, A. W., & Bo, C.
- Venue
- Chemistry – A European Journal
- Publisher
- Wiley
- Published
- 2013-03-19
- Volume
- 19
- Issue
- 20
- Pages
- 6289-6298
- ISSN
- 0947-6539 (ISSN-L)
- 1521-3765
- OpenAlex
- W2103247835
- Cited by
- 339
- References
- 79
- FWCI
- 13.12
- Type
- journal article
- Language
- en
- Open access
- closed
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