The formation of cyclopropatetrahedrane (tetracyclo[2.1.0.0.0]pentane) via four different carbene reactions is computed using the (U)CCSD(T)(full)/cc-pVTZ//(U)ωB97X-D/cc-pVTZ + 1.3686() 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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9764353 | PMC |
| http://dx.doi.org/10.1021/acs.joc.2c02217 | DOI Listing |
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