中性多环共轭烃中 SOMO-HOMO 反转的观测
Observation of SOMO-HOMO Inversion in a Neutral Polycyclic Conjugated Hydrocarbon.
作者信息
Mishra Shantanu, Vilas-Varela Manuel, Fatayer Shadi, Albrecht Florian, Peña Diego, Gross Leo
机构信息
IBM Research Europe - Zurich, Rüschlikon 8803, Switzerland.
Center for Research in Biological Chemistry and Molecular Materials (CiQUS) and Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15782, Spain.
出版信息
ACS Nano. 2024 Jun 18;18(24):15898-15904. doi: 10.1021/acsnano.4c03257. Epub 2024 Jun 4.
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).
我们报道了通过针尖诱导化学在超薄氯化钠薄膜上生成一种非苯型多环共轭烃，它由在4,4'位被茚基单元取代的联苯部分组成。通过扫描隧道显微镜和原子力显微镜进行的单分子表征揭示了一种具有特殊电子构型的开壳双自由基基态，其中单占据分子轨道（SOMO）的能量低于最高占据分子轨道（HOMO）。
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