Carbene Routes to Cyclopropatetrahedrane
The formation of cyclopropatetrahedrane (tetracyclo[2.1.0.01,3.02,4]pentane) via four different carbene reactions is computed using the (U)CCSD(T)(full)/cc-pVTZ//(U)ωB97X-D/cc-pVTZ + 1.3686(E ZPVE) theoretical model. Intrinsic reaction coordinate plots confirm that each carbene is directly li...
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| Published in: | Journal of organic chemistry Vol. 87; no. 24; pp. 16902 - 16906 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
American Chemical Society
16-12-2022
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| Subjects: | |
| Online Access: | Get full text |
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| Summary: | The formation of cyclopropatetrahedrane (tetracyclo[2.1.0.01,3.02,4]pentane) via four different carbene reactions is computed using the (U)CCSD(T)(full)/cc-pVTZ//(U)ωB97X-D/cc-pVTZ + 1.3686(E ZPVE) theoretical model. Intrinsic reaction coordinate plots confirm that each carbene is directly linked to cyclopropatetrahedrane via a unique cyclopropanation step. Each elementary step is assessed according to the structure and energy of its transition state. |
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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 0022-3263 1520-6904 |
| DOI: | 10.1021/acs.joc.2c02217 |