From Molecules with a Planar Tetracoordinate Carbon to an Astronomically Known C₅H₂ Carbene.

ABSTRACT: Ethynylcyclopropenylidene (2), an isomer of C₅H₂, is a known molecule in the laboratory and has recently been identified in Taurus Molecular Cloud-1 (TMC-1). Using high-level coupled-cluster methods up to the CCSDT(Q)/CBS level of theory, it is shown that two isomers of C₅H₂ with a planar tetracoordinate carbon (ptC) atom, (SP-4)-spiro[2.2]pent-1,4-dien-1,4-diyl (11) and (SP-4)-spiro[2.2]pent-1,4-dien-1,5-diyl (13), serve as the reactive intermediates for the formation of 2. Here, a theoretical connection has been established between molecules containing ptC atoms (11 and 13) and a molecule (2) that is present nearly 430 light years away, thus providing evidence for the existence of ptC species in

SUBMITTER: Karton A 

PROVIDER: S-EPMC9442649 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature