Issue 35, 2015

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

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

Supplementary files

Article information

Article type
Communication
Submitted
10 Apr 2015
Accepted
30 Jul 2015
First published
30 Jul 2015
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2015,17, 22561-22565

Author version available

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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