The structure and energetics of triplet [B, C, F, H2]

In the current paper, we discuss our high level quantum chemical results for the structure and energetics of triplet (and hence open-shell) isomers corresponding to the stoichiometry of one boron, carbon, and fluorine apiece, and two hydrogens. While partially bond-ruptured excited ketene- and diazomethane-like H2C–B–F and the carbene H(F)B–C–H plausibly emerge as the most stable isomers, a variety of novel structural features emerge for the assembled energy minima of at least 16 species. All of these species are compared as well as transition states that connect them. Comparison is made with corresponding forms of the singlet species with this stoichiometry, shown earlier by us to have a rich diversity of structures as well as a large range of energies and relative stabilities.