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Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings
Uppsala University, Sweden.ORCID-id: 0000-0003-2128-6733
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2016 (Engelska)Ingår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 22, nr 8, s. 2793-2800Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The low-lying triplet state of a recently published compound (TMTQ) was analyzed quantum chemically in light of suggestions that it is influenced by Baird aromaticity. Two mesomeric structures describe this state: 1) a zwitterionic Baird aromatic structure with a triplet diradical 8π-electron methano[10]annulene (M10A) dicationic ring and 2) a Hückel aromatic with a neutral closed-shell 10π-electron ring. According to charge and spin density distributions, the Hückel aromatic structure dominates the triplet state (the Baird aromatic contributes at most 12 %), and separation of the aromatic fluctuation index (FLU) into α and β electron contributions emphasizes this finding. The small singlet-triplet energy gap is due to Hückel aromaticity of the M10A ring, clarified by comparison to the smaller analogues of TMTQ. Yet, TMTQ and its analogues are Hückel-Baird hybrids allowing for tuning between closed-shell 4n+2 Hückel aromaticity and open-shell 4n Baird aromaticity. 

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Wiley-VCH Verlag , 2016. Vol. 22, nr 8, s. 2793-2800
Nyckelord [en]
annulenes, aromaticity, Baird's rule, diradical species, electronic structure, Aromatic compounds, Quantum chemistry, Quantum theory, Aromatic fluctuation index, Aromatic structures, Aromaticities, Diradicals, Singlet-triplet energy gap, Spin density distributions, Aromatization
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URN: urn:nbn:se:ri:diva-57310DOI: 10.1002/chem.201504924Scopus ID: 2-s2.0-84958279552OAI: oai:DiVA.org:ri-57310DiVA, id: diva2:1616688
Tillgänglig från: 2021-12-03 Skapad: 2021-12-03 Senast uppdaterad: 2021-12-03Bibliografiskt granskad

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Ayub, Rabia

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