Electronic structure of 2,5,8-tri-tert-butylphenalenyl radical studied by He(I) photoelectron spectroscopy

Mari Kubota; Tsunetoshi Kobayashi; Takashi Kubo; Kazuhiro Nakasuji

doi:10.1016/j.elspec.2008.07.003

Electronic structure of 2,5,8-tri-tert-butylphenalenyl radical studied by He(I) photoelectron spectroscopy

Mari Kubota, Tsunetoshi Kobayashi, Takashi Kubo, Kazuhiro Nakasuji

School of Medicine

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

3 Citations (Scopus)

Abstract

Phenalenyl radical is an odd-alternant hydrocarbon radical of high symmetry, D_3h and is extremely attractive as the constituent of molecular magnets. But it has not been characterized in detail. Recently, 2,5,8-tri-tert-butylphenalenyl radical has successfully been synthesized. In this work the gas phase He(I) photoelectron spectrum of this radical has been measured and analyzed with the aid of UHF MO and RHF MO SECI calculations. The first band has been assigned to the ionization from the SO-π-MO of the neutral radical. The second band group has been ascribed to the ionized states relevant to three triplet ionic states and one singlet ionic state of the monocation, the third band group being ascribed to the two singlet ionic states of the monocation.

Original language	English
Pages (from-to)	11-14
Number of pages	4
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	165
Issue number	1-3
DOIs	https://doi.org/10.1016/j.elspec.2008.07.003
Publication status	Published - 2008 Sept

Keywords

Phenalenyl radical
Photoelectron spectroscopy
RHF MO SECI calculations

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Radiation
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry

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10.1016/j.elspec.2008.07.003

Cite this

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title = "Electronic structure of 2,5,8-tri-tert-butylphenalenyl radical studied by He(I) photoelectron spectroscopy",

abstract = "Phenalenyl radical is an odd-alternant hydrocarbon radical of high symmetry, D3h and is extremely attractive as the constituent of molecular magnets. But it has not been characterized in detail. Recently, 2,5,8-tri-tert-butylphenalenyl radical has successfully been synthesized. In this work the gas phase He(I) photoelectron spectrum of this radical has been measured and analyzed with the aid of UHF MO and RHF MO SECI calculations. The first band has been assigned to the ionization from the SO-π-MO of the neutral radical. The second band group has been ascribed to the ionized states relevant to three triplet ionic states and one singlet ionic state of the monocation, the third band group being ascribed to the two singlet ionic states of the monocation.",

keywords = "Phenalenyl radical, Photoelectron spectroscopy, RHF MO SECI calculations",

author = "Mari Kubota and Tsunetoshi Kobayashi and Takashi Kubo and Kazuhiro Nakasuji",

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doi = "10.1016/j.elspec.2008.07.003",

language = "English",

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T1 - Electronic structure of 2,5,8-tri-tert-butylphenalenyl radical studied by He(I) photoelectron spectroscopy

AU - Kubota, Mari

AU - Kobayashi, Tsunetoshi

AU - Kubo, Takashi

AU - Nakasuji, Kazuhiro

PY - 2008/9

Y1 - 2008/9

N2 - Phenalenyl radical is an odd-alternant hydrocarbon radical of high symmetry, D3h and is extremely attractive as the constituent of molecular magnets. But it has not been characterized in detail. Recently, 2,5,8-tri-tert-butylphenalenyl radical has successfully been synthesized. In this work the gas phase He(I) photoelectron spectrum of this radical has been measured and analyzed with the aid of UHF MO and RHF MO SECI calculations. The first band has been assigned to the ionization from the SO-π-MO of the neutral radical. The second band group has been ascribed to the ionized states relevant to three triplet ionic states and one singlet ionic state of the monocation, the third band group being ascribed to the two singlet ionic states of the monocation.

AB - Phenalenyl radical is an odd-alternant hydrocarbon radical of high symmetry, D3h and is extremely attractive as the constituent of molecular magnets. But it has not been characterized in detail. Recently, 2,5,8-tri-tert-butylphenalenyl radical has successfully been synthesized. In this work the gas phase He(I) photoelectron spectrum of this radical has been measured and analyzed with the aid of UHF MO and RHF MO SECI calculations. The first band has been assigned to the ionization from the SO-π-MO of the neutral radical. The second band group has been ascribed to the ionized states relevant to three triplet ionic states and one singlet ionic state of the monocation, the third band group being ascribed to the two singlet ionic states of the monocation.

KW - Phenalenyl radical

KW - Photoelectron spectroscopy

KW - RHF MO SECI calculations

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Electronic structure of 2,5,8-tri-tert-butylphenalenyl radical studied by He(I) photoelectron spectroscopy

Abstract

Keywords

ASJC Scopus subject areas

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