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

Shantanu Mishra; Manuel Vilas-Varela; Shadi Fatayer; Florian Albrecht; Diego Peña; Leo Gross

doi:10.1021/acsnano.4c03257

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

Shantanu Mishra^*, Manuel Vilas-Varela, Shadi Fatayer, Florian Albrecht, Diego Peña^*, Leo Gross^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

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).

Original language	English (US)
Pages (from-to)	15898-15904
Number of pages	7
Journal	ACS Nano
Volume	18
Issue number	24
DOIs	https://doi.org/10.1021/acsnano.4c03257
State	Published - Jun 18 2024

Bibliographical note

Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society.

Keywords

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

ASJC Scopus subject areas

General Materials Science
General Engineering
General Physics and Astronomy

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10.1021/acsnano.4c03257

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title = "Observation of SOMO-HOMO Inversion in a Neutral Polycyclic Conjugated Hydrocarbon",

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",

author = "Shantanu Mishra and Manuel Vilas-Varela and Shadi Fatayer and Florian Albrecht and Diego Pe{\~n}a and Leo Gross",

note = "Publisher Copyright: {\textcopyright} 2024 The Authors. Published by American Chemical Society.",

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AU - Mishra, Shantanu

AU - Vilas-Varela, Manuel

AU - Fatayer, Shadi

AU - Albrecht, Florian

AU - Peña, Diego

AU - Gross, Leo

PY - 2024/6/18

Y1 - 2024/6/18

N2 - 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).

AB - 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).

KW - atom manipulation

KW - atomic force microscopy

KW - on-surface synthesis

KW - open-shell molecules

KW - organic radicals

KW - polycyclic conjugated hydrocarbons

KW - scanning tunneling microscopy

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SN - 1936-0851

VL - 18

SP - 15898

EP - 15904

JO - ACS Nano

JF - ACS Nano

IS - 24

ER -

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

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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