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Issue 35, 2015
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Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields

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Abstract

Minimum energy conical intersection (MECI) geometries were searched for polycyclic aromatic hydrocarbons (PAHs) consisting of up to 26 atoms. The energy barriers to the obtained MECIs showed a correlation with their fluorescence quantum yields. This provides a theoretical rationale for the size dependence of the fluorescence quantum yields seen in these PAHs.

Graphical abstract: Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields

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Publication details

The article was received on 10 Apr 2015, accepted on 30 Jul 2015 and first published on 30 Jul 2015


Article type: Communication
DOI: 10.1039/C5CP02103K
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Phys. Chem. Chem. Phys., 2015,17, 22561-22565
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    Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields

    Y. Harabuchi, T. Taketsugu and S. Maeda, Phys. Chem. Chem. Phys., 2015, 17, 22561
    DOI: 10.1039/C5CP02103K

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