Computational exploration of NO single-site disproportionation on Fe-MOF-5
Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the mechanism suggested by experiment that involves the formation of the monoanion...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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American Chemical Society (ACS)
2020
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| Online Access: | https://hdl.handle.net/1721.1/126238 |
| _version_ | 1826192160798539776 |
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| author | Jover, Jesus Brozek, Carl K. Dinca, Mircea Lopez, Nuria |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Jover, Jesus Brozek, Carl K. Dinca, Mircea Lopez, Nuria |
| author_sort | Jover, Jesus |
| collection | MIT |
| description | Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the mechanism suggested by experiment that involves the formation of the monoanionic hyponitrite radical. The validity of the computed reaction mechanism is bolstered by impressive agreement between computed and experimental vibrational spectroscopic evidence of each reaction step. Similarly the analogous MnII-MOF-5 system indicates that the disproportionation of NO should proceed smoothly with this single-site material. These results, observed also for some homogeneous Mn(II) catalysts, indicate that heterogeneous Mn-based materials could be employed as efficient biological and industrial catalytic systems in NO disproportionation processes. |
| first_indexed | 2024-09-23T09:07:09Z |
| format | Article |
| id | mit-1721.1/126238 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T09:07:09Z |
| publishDate | 2020 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1262382022-09-30T13:33:15Z Computational exploration of NO single-site disproportionation on Fe-MOF-5 Jover, Jesus Brozek, Carl K. Dinca, Mircea Lopez, Nuria Massachusetts Institute of Technology. Department of Chemistry Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the mechanism suggested by experiment that involves the formation of the monoanionic hyponitrite radical. The validity of the computed reaction mechanism is bolstered by impressive agreement between computed and experimental vibrational spectroscopic evidence of each reaction step. Similarly the analogous MnII-MOF-5 system indicates that the disproportionation of NO should proceed smoothly with this single-site material. These results, observed also for some homogeneous Mn(II) catalysts, indicate that heterogeneous Mn-based materials could be employed as efficient biological and industrial catalytic systems in NO disproportionation processes. 2020-07-17T18:05:11Z 2020-07-17T18:05:11Z 2019-10 2019-07 2019-12-17T14:41:38Z Article http://purl.org/eprint/type/JournalArticle 1520-5002 https://hdl.handle.net/1721.1/126238 Jover, Jesús, et al. "Computational exploration of NO single-site disproportionation on Fe-MOF-5." Chemistry of Materials 31, 21 (Oct. 2019): 8875-85 doi 10.1021/acs.chemmater.9b02910 ©2019 Author(s) en 10.1021/acs.chemmater.9b02910 Chemistry of Materials Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Chemical Society (ACS) MIT web domain |
| spellingShingle | Jover, Jesus Brozek, Carl K. Dinca, Mircea Lopez, Nuria Computational exploration of NO single-site disproportionation on Fe-MOF-5 |
| title | Computational exploration of NO single-site disproportionation on Fe-MOF-5 |
| title_full | Computational exploration of NO single-site disproportionation on Fe-MOF-5 |
| title_fullStr | Computational exploration of NO single-site disproportionation on Fe-MOF-5 |
| title_full_unstemmed | Computational exploration of NO single-site disproportionation on Fe-MOF-5 |
| title_short | Computational exploration of NO single-site disproportionation on Fe-MOF-5 |
| title_sort | computational exploration of no single site disproportionation on fe mof 5 |
| url | https://hdl.handle.net/1721.1/126238 |
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