Superphenalenyl: Theoretical design of a π-conjugated planar hydrocarbon radical

Yasuhiro Ikabata; Kin Ya Akiba; Hiromi Nakai

doi:10.1246/cl.130679

Superphenalenyl: Theoretical design of a π-conjugated planar hydrocarbon radical

Yasuhiro Ikabata, Kin Ya Akiba, Hiromi Nakai^*

^*Corresponding author for this work

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

4 Citations (Scopus)

Abstract

We propose "superphenalenyl" as a novel π-conjugated planar hydrocarbon radical. Theoretical calculation was performed to evaluate its stability compared to phenalenyl and trioxotriangulene. The result of spin distribution and reaction energy supports its high stability. Molecular properties of this radical are also discussed based on orbital energies.

Original language	English
Pages (from-to)	1386-1387
Number of pages	2
Journal	Chemistry Letters
Volume	42
Issue number	11
DOIs	https://doi.org/10.1246/cl.130679
Publication status	Published - 2013 Nov 11

ASJC Scopus subject areas

Chemistry(all)

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10.1246/cl.130679

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year = "2013",

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AU - Nakai, Hiromi

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AB - We propose "superphenalenyl" as a novel π-conjugated planar hydrocarbon radical. Theoretical calculation was performed to evaluate its stability compared to phenalenyl and trioxotriangulene. The result of spin distribution and reaction energy supports its high stability. Molecular properties of this radical are also discussed based on orbital energies.

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Superphenalenyl: Theoretical design of a π-conjugated planar hydrocarbon radical

Abstract

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