Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs

Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2016-06, Vol.18 (22), p.15337-15351
Hauptverfasser: Agnihotri, Neha, Steer, Ronald P
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Sprache:eng
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Zusammenfassung:Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed to characterize the inter-macrocycle interactions resulting from two zinc porphyrins that are covalently linked with rigid linkers that vary the inter-porphyrin distance and the inter-planar angle in a C 2v framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties. Simulated absorption spectra of (ZnTriPP) 2 DPB dimer in which Q band is enhanced 50 times for visibility.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp00300a