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Issue 87, 2016, Issue in Progress
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Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

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Abstract

Theoretical studies on triplet–triplet (T1 → T0) fluorescence of the arylated trimethylenemethane (TMM) biradicals, 32˙˙, were carried out using post-Hartree–Fock ab initio and various first principles density functional theory methods. Analysis of optimized geometries including bond alternations and spin distributions indicates that the triplet ground (32˙˙) and excited (32˙˙*) states of these biradicals have aromatic and quinoidal characteristics, respectively. Inspection of their calculated electronic structures shows that, in comparison to 32˙˙, one of the spins in 32˙˙* is more delocalized onto arene-rings linked to the TMM framework.

Graphical abstract: Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

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Publication details

The article was received on 27 Jun 2016, accepted on 11 Aug 2016 and first published on 11 Aug 2016


Article type: Communication
DOI: 10.1039/C6RA16580J
Citation: RSC Adv., 2016,6, 83668-83672
  • Open access: Creative Commons BY-NC license
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    Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

    Y. Matsui, K. Usui, H. Ikeda and S. Irle, RSC Adv., 2016, 6, 83668
    DOI: 10.1039/C6RA16580J

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