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Article: A Computational Study of Photoinduced Borylation for Selected Boron Sources
| Title | A Computational Study of Photoinduced Borylation for Selected Boron Sources |
|---|---|
| Authors | |
| Keywords | B2cat2 Borylation EDA complex |
| Issue Date | 8-Mar-2024 |
| Publisher | Wiley Open Access |
| Citation | ChemistryOpen, 2024, v. 13, n. 7 How to Cite? |
| Abstract | This research article uses density functional theory (DFT) to study photoinduced borylation. This work examined the electron donor-acceptor complex (EDA) of bis(catecholato)diboron with different redox-active leaving groups and bis(pinacol)diboron with aryl N-hydroxyphthalimide. The results of these DFT studies show the complex ratio of B2cat2 and N, N-dimethylacetamide (DMA) should be 1 : 2 which is consistent with the experimental results in the literature. We further proposed a reaction mechanism and calculated the energies associated with each step. |
| Persistent Identifier | http://hdl.handle.net/10722/344912 |
| ISSN | 2023 Impact Factor: 2.5 2023 SCImago Journal Rankings: 0.551 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fan, Ka Wa | - |
| dc.contributor.author | Luk, Hoi Ling | - |
| dc.contributor.author | Phillips, David Lee | - |
| dc.date.accessioned | 2024-08-13T06:51:07Z | - |
| dc.date.available | 2024-08-13T06:51:07Z | - |
| dc.date.issued | 2024-03-08 | - |
| dc.identifier.citation | ChemistryOpen, 2024, v. 13, n. 7 | - |
| dc.identifier.issn | 2191-1363 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/344912 | - |
| dc.description.abstract | <p>This research article uses density functional theory (DFT) to study photoinduced borylation. This work examined the electron donor-acceptor complex (EDA) of bis(catecholato)diboron with different redox-active leaving groups and bis(pinacol)diboron with aryl N-hydroxyphthalimide. The results of these DFT studies show the complex ratio of B<sub>2</sub>cat<sub>2</sub> and N, N-dimethylacetamide (DMA) should be 1 : 2 which is consistent with the experimental results in the literature. We further proposed a reaction mechanism and calculated the energies associated with each step.<br></p> | - |
| dc.language | eng | - |
| dc.publisher | Wiley Open Access | - |
| dc.relation.ispartof | ChemistryOpen | - |
| dc.rights | This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. | - |
| dc.subject | B2cat2 | - |
| dc.subject | Borylation | - |
| dc.subject | EDA complex | - |
| dc.title | A Computational Study of Photoinduced Borylation for Selected Boron Sources | - |
| dc.type | Article | - |
| dc.description.nature | published_or_final_version | - |
| dc.identifier.doi | 10.1002/open.202300285 | - |
| dc.identifier.scopus | eid_2-s2.0-85186901014 | - |
| dc.identifier.volume | 13 | - |
| dc.identifier.issue | 7 | - |
| dc.identifier.eissn | 2191-1363 | - |
| dc.identifier.isi | WOS:001181232300001 | - |
| dc.identifier.issnl | 2191-1363 | - |