Accurate Ring Strain Energies of Unsaturated Three-Membered Heterocycles with One Group 13-16 Element.

ABSTRACT: High-quality ring strain energy (RSE) data for 1H-unsaturated (CH)₂X parent rings, where X is a group 13-16 element, are reported in addition to the 2H-isomers of the pnictogenirene rings. RSE data are obtained from appropriate homosdesmotic reactions and calculated at the DLPNO-CCSD(T)/def2-TZVPP//B3LYP-D3/def2-TZVP(ecp) level. 1H-Tallirene and 1H-plumbirene have unique donor-acceptor structures between an acetylene π(CC) orbital and an empty p orbital of a metallylene subunit (a Dewar-Chatt-Duncanson description) and therefore cannot be described as proper rings but as pseudocyclic structures. Also, 1H-indirene and 1H-oxirene lack ring critical points and constitute borderline cases of pseudorings. 1H-Unsaturated rings exhibit e

SUBMITTER: Rey Planells A 

PROVIDER: S-EPMC9066411 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature