Electronic Structure and Absorption Properties of Strongly Coupled Porphyrin-Perylene Arrays

The Journal of Physical Chemistry. a
Judah S HighElena Jakubikova

Abstract

Porphyrin-perylene arrays are ideal candidates for light-harvesting systems capable of panchromatic absorption. In this work, we employ density functional theory (DFT) and time-dependent DFT to investigate the unique UV-vis absorption properties exhibited by a series of ethynyl-linked porphyrin-perylene arrays that were previously synthesized and characterized spectroscopically [Chem. Commun. 2014, 50, 14512-5]. We find that the ethynyl linker is responsible for strong electronic coupling of porphyrin and perylene subunits in these systems. Additionally, these arrays exhibit a low barrier to rotation around the ethynyl linker (<1.4 kcal/mol per one perylene substituent), which results in a wide range of molecular conformations characterized by different porphyrin-perylene dihedral angles being accessible at room temperature. The best match between the calculated and experimental UV-vis spectra is obtained by averaging the calculated UV-vis spectra over the range of conformations defined by the porphyrin-perylene dihedral angles. Finally, our calculations suggest that the transitions in the lower energy region (550-750 nm) can be assigned to the excitations originating from the porphyrin subunit; the mid-energy region transition...Continue Reading

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Citations

Dec 20, 2018·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Dongdong ZhengAlbert M Brouwer
Nov 25, 2017·Physical Chemistry Chemical Physics : PCCP·C A Fuller, C E Finlayson
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Sep 17, 2016·The Journal of Physical Chemistry. a·Javad AmanpourDewey Holten
Aug 29, 2018·The Journal of Physical Chemistry. a·Jonathan M YuenDewey Holten

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