QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Article Swipe
Stefan A. F. Nastase
,
Andrew J. Logsdail
,
C. Richard A. Catlow
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.33774/chemrxiv-2021-xfjfh-v3
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.33774/chemrxiv-2021-xfjfh-v3
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental studies suggest that methoxylated zeolites are able to produce hydrocarbons by a mechanism involving carbene migration and association. In order to understand these observations, we have performed QM/MM computational investigations on a range of reaction mechanisms for the reaction of zeolite bound methoxy and carbene groups, which are proposed to initiate hydrocarbon formation in the MTH process. Our simulations demonstrate that it is kinetically unfavourable for methyl species to form on the framework away from the zeolite acid site, and both kinetically and thermodynamically unfavourable for methyl groups to migrate through the framework and aggregate around an acid site. Formation of carbene moieties was considered as an alternative pathway to the formation of C-C bonds; however, the reaction energy for conversion of a methyl to a carbene is unfavourable. Metadynamics simulations help confirm further that methyl species at the framework acid sites would be more reactive towards formed C2+ species, rather than inter-framework migration and that the role of carbenes in the formation of the first –C bond will be via a concerted type of mechanism rather than stepwise.
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- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.33774/chemrxiv-2021-xfjfh-v3
- OA Status
- gold
- Related Works
- 10
- OpenAlex ID
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https://openalex.org/W4237734129Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.33774/chemrxiv-2021-xfjfh-v3Digital Object Identifier
- Title
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QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene GroupsWork title
- Type
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preprintOpenAlex work type
- Language
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enPrimary language
- Publication year
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2021Year of publication
- Publication date
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2021-07-15Full publication date if available
- Authors
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Stefan A. F. Nastase, Andrew J. Logsdail, C. Richard A. CatlowList of authors in order
- Landing page
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https://doi.org/10.33774/chemrxiv-2021-xfjfh-v3Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
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https://doi.org/10.33774/chemrxiv-2021-xfjfh-v3Direct OA link when available
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Carbene, Chemistry, Zeolite, Catalysis, Reactivity (psychology), Reaction mechanism, Metadynamics, Concerted reaction, Transition metal carbene complex, Medicinal chemistry, Computational chemistry, Photochemistry, Organic chemistry, Molecular dynamics, Medicine, Pathology, Alternative medicineTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.induction. | 26 |
| abstract_inverted_index.mechanisms | 67 |
| abstract_inverted_index.understand | 53 |
| abstract_inverted_index.alternative | 139 |
| abstract_inverted_index.demonstrate | 91 |
| abstract_inverted_index.hydrocarbon | 83 |
| abstract_inverted_index.kinetically | 95, 113 |
| abstract_inverted_index.simulations | 90, 162 |
| abstract_inverted_index.Metadynamics | 161 |
| abstract_inverted_index.association. | 49 |
| abstract_inverted_index.experimental | 31 |
| abstract_inverted_index.hydrocarbons | 41 |
| abstract_inverted_index.methoxylated | 35 |
| abstract_inverted_index.unfavourable | 96, 116 |
| abstract_inverted_index.autocatalytic | 11 |
| abstract_inverted_index.computational | 60 |
| abstract_inverted_index.observations, | 55 |
| abstract_inverted_index.unfavourable. | 160 |
| abstract_inverted_index.investigations | 61 |
| abstract_inverted_index.framework-bound | 16 |
| abstract_inverted_index.inter-framework | 184 |
| abstract_inverted_index.thermodynamically | 115 |
| abstract_inverted_index.methanol-to-hydrocarbons | 3 |
| abstract_inverted_index.C<sub>2+</sub> | 180 |
| cited_by_percentile_year | |
| countries_distinct_count | 1 |
| institutions_distinct_count | 3 |
| citation_normalized_percentile.value | 0.17746571 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |