Observation of SOMO-HOMO inversion in a polycyclic conjugated hydrocarbon
arXiv:2403.01484 · doi:10.1021/acsnano.4c03257
Abstract
We report the generation of a non-benzenoid polycyclic conjugated hydrocarbon, which consists of a biphenyl moiety substituted by indenyl units at the 4,4' positions, on ultra-thin sodium chloride films by tip-induced chemistry. Single-molecule characterization by scanning tunneling and atomic force microscopy reveals an open-shell biradical ground state, with a peculiar electronic configuration wherein the singly-occupied molecular orbitals (SOMOs) are lower in energy than the highest occupied molecular orbital (HOMO).
Manuscript: 7 pages and 3 figures. Supporting information: 10 pages and 11 figures