Comparative quantum chemical and spectral characterization of meso-tetra(4-sulfonatophenyl) porphine forms as seeds for J- and H-aggregates
Source abstract
Abstract
Aggregation of 5,10,15,20-tetrakis(4-sulfonatophenyl) porphyrin (TPPS4) molecules as a function of solvent pH is a complex process because of the co-existence of many possible interacting monomeric ionic forms that self-assemble into various aggregate structures. Possible seeding elements of aggregates were studied using quantum chemical calculations based on density functional theory to determine favorable ionic forms and their dimers, and the simulated spectral characteristics were compared with the measured absorption spectra. Five different forms of TPPS4 monomers and ten dimers were found as possible candidates for aggregate precursors. It was found that monomeric forms dominate at pH = 12.1, pH = 7.1, pH = 4.1, and pH = 3.0 as well as at pH = −1.0. In contrast, J-type dimers become a dominant form at pH = 1.0.
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Research context
OpenAlex topics: Porphyrin and Phthalocyanine Chemistry · Photochemistry and Electron Transfer Studies · Spectroscopy and Quantum Chemical Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laser Research Center, Faculty of Physics, Vilnius University 1 , Sauletekio Ave. 9, LT-10222 Vilnius, Lithuania
Institute of Chemical Physics, Faculty of Physics, Vilnius University 2 , Sauletekio Ave. 9, LT-10222 Vilnius, Lithuania
Biomedical Physics Laboratory, National Cancer Institute 3 , P. Baublio Str. 3b, LT-08406 Vilnius, Lithuania
Department of Chemical and Physical Sciences, University of Toronto Mississauga 4 , 3359 Mississauga Rd., Mississauga, Ontario L5L 1C6, Canada
Department of Physics, University of Toronto 5 , 60 St. George St. Toronto, Toronto, Ontario M5S 1A7, Canada
Funding
European Regional Development Fund · Natural Sciences and Engineering Research Council of Canada
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