Observation of SOMO-HOMO Inversion in a Neutral Polycyclic Conjugated Hydrocarbon

ACS Nano. 2024 Jun 18;18(24):15898-15904. doi: 10.1021/acsnano.4c03257. Epub 2024 Jun 4.

Abstract

We report the generation of a nonbenzenoid polycyclic conjugated hydrocarbon, which consists of a biphenyl moiety substituted by indenyl units at the 4,4' positions, on ultrathin 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).

Keywords: atom manipulation; atomic force microscopy; on-surface synthesis; open-shell molecules; organic radicals; polycyclic conjugated hydrocarbons; scanning tunneling microscopy.