Carbene Routes to Cyclopropatetrahedrane.

ABSTRACT: The formation of cyclopropatetrahedrane (tetracyclo[2.1.0.0^1,3.0^2,4]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.

SUBMITTER: Rosenberg MG 

PROVIDER: S-EPMC9764353 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature