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Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons58410

Barbatti,  Mario Cesar
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Lan, Z., Nonell, S., & Barbatti, M. C. (2012). Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene. The Journal of Physical Chemistry A, 116(13), 336-3376. doi:10.1021/jp300888a.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000E-ED30-9
Abstract
The electronic ground and excited states of an asymmetric porphycene, 9-amino-2,7,12,17-tetraphenylporphycene (9-ATPPo), are investigated by electronic structure calculations. Different tautomers are considered to address their contributions to the photophysics of 9-ATPPo. Tautomerization pathways on the ground and excited states are constructed between different isomers. It is found that two trans tautomers are mainly responsible for the absorption and emission spectra of 9-ATPPo. These calculations provide a molecular mechanism to explain recent experimental observations, which show a highly complex Q-band structure in the absorption spectrum and pronounced dual fluorescence in the emission spectrum. Furthermore, the current work shows that tautomerization takes place under the assistance of cavity deformations and that a nonradiative process occurs through weak interstate nonadiabatic couplings near the S1 minimum rather than strong ones near conical intersections.