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Screening Nanographene‐Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces
Author(s) -
Haines Philipp,
Kaur Ramandeep,
Martin Max M.,
Minameyer Martin B.,
Frühwald Stefan,
Bönisch Simon,
Lungerich Dominik,
Hampel Frank,
Görling Andreas,
Drewello Thomas,
Jux Norbert,
Guldi Dirk M.
Publication year - 2021
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.202100158
Subject(s) - porphyrin , fullerene , materials science , time dependent density functional theory , density functional theory , intermolecular force , context (archaeology) , chemical physics , excited state , spectroscopy , ground state , artificial photosynthesis , nanotechnology , photochemistry , molecule , computational chemistry , atomic physics , chemistry , organic chemistry , physics , catalysis , photocatalysis , paleontology , quantum mechanics , biology
Multifunctional molecular materials comprising porphyrins and fullerenes have served as perfect prototypes to study key aspects of natural photosynthesis starting at light harvesting and energy transfer processes all the way to charge separation, charge shift, and charge recombination. Herein, hexa‐ peri ‐hexabenzocoronenes (HBCs) are explored, decorated with one, two, and six porphyrins at their peripheral positions, within the context of replicating key steps of photosynthesis. The major focus of the investigations is to screen inter(porphyrin) communications across the HBC platform as a function of the substitution pattern and to optimize the intermolecular forces with fullerenes. To this end, the ground‐ and excited‐state features are investigated in the absence of C 60 and C 70 by employing an arsenal of spectroscopic methods. Further insights into inter(porphyrin) communications come from time‐dependent density‐functional theory (TDDFT) calculations. In the presence of C 60 and C 70 , X‐ray crystallography, steady‐state and time‐resolved spectroscopy, and mass spectrometry corroborate exceptionally strong inter(porphyrin–fullerene) interactions in the solid, liquid, and gas phases. The experiments are backed‐up with DFT calculations of the geometrically optimized and energetically stable complex configuration.