New complexity for aromatic ring agostic interactions.
Density functional theory (DFT) calculations reveal that for ligand directed aromatic ring C-H bond activation, the agostic donation can share the same antibonding acceptor orbitals as a previously unrecognised π-donation from the aromatic ring of the ligand. The recognition of carbon based orbitals...
| Main Authors: | , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2017
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| _version_ | 1797075299688513536 |
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| author | Sajjad, M Christensen, K Rees, N Schwerdtfeger, P Harrison, J Nielson, A |
| author_facet | Sajjad, M Christensen, K Rees, N Schwerdtfeger, P Harrison, J Nielson, A |
| author_sort | Sajjad, M |
| collection | OXFORD |
| description | Density functional theory (DFT) calculations reveal that for ligand directed aromatic ring C-H bond activation, the agostic donation can share the same antibonding acceptor orbitals as a previously unrecognised π-donation from the aromatic ring of the ligand. The recognition of carbon based orbitals assisting the agostic interaction has significant implication for C-H bond activation chemistry. |
| first_indexed | 2024-03-06T23:48:30Z |
| format | Journal article |
| id | oxford-uuid:71c911a1-e2c2-43d9-8e9a-8d729f176289 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:48:30Z |
| publishDate | 2017 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:71c911a1-e2c2-43d9-8e9a-8d729f1762892022-03-26T19:45:51ZNew complexity for aromatic ring agostic interactions.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:71c911a1-e2c2-43d9-8e9a-8d729f176289EnglishSymplectic Elements at OxfordRoyal Society of Chemistry2017Sajjad, MChristensen, KRees, NSchwerdtfeger, PHarrison, JNielson, ADensity functional theory (DFT) calculations reveal that for ligand directed aromatic ring C-H bond activation, the agostic donation can share the same antibonding acceptor orbitals as a previously unrecognised π-donation from the aromatic ring of the ligand. The recognition of carbon based orbitals assisting the agostic interaction has significant implication for C-H bond activation chemistry. |
| spellingShingle | Sajjad, M Christensen, K Rees, N Schwerdtfeger, P Harrison, J Nielson, A New complexity for aromatic ring agostic interactions. |
| title | New complexity for aromatic ring agostic interactions. |
| title_full | New complexity for aromatic ring agostic interactions. |
| title_fullStr | New complexity for aromatic ring agostic interactions. |
| title_full_unstemmed | New complexity for aromatic ring agostic interactions. |
| title_short | New complexity for aromatic ring agostic interactions. |
| title_sort | new complexity for aromatic ring agostic interactions |
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