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Switching Competition between Electron and Energy Transfers in Porphyrin-Fullerene Dyads.
J Phys Chem B
December 2020
Faculty of Engineering and Natural Science, Tampere University, P.O. Box 541, Tampere 33101, Finland.
Porphyrin-fullerene dyads were intensively studied as molecular donor-acceptor systems providing efficient photoinduced charge separation (CS). A practical advantage of the dyads is the possibility to tune its CS process by the porphyrin periphery modification, which allows one to optimize the dyad for particular applications. However, this tuning process is typically composed of a series of trial stages involving the development of complex synthetic schemes.
View Article and Find Full Text PDFSelf-Assembled Ruthenium(II)Porphyrin-Aluminium(III)Porphyrin-Fullerene Triad for Long-Lived Photoinduced Charge Separation.
J Phys Chem A
June 2017
Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. Giorgieri 1, 34127 Trieste, Italy.
A very efficient metal-mediated strategy led, in a single step, to a quantitative construction of a new three-component multichromophoric system containing one fullerene monoadduct, one aluminium(III) monopyridylporphyrin, and one ruthenium(II) tetraphenylporphyrin. The Al(III) monopyridylporphyrin component plays the pivotal role in directing the correct self-assembly process and behaves as the antenna unit for the photoinduced processes of interest. A detailed study of the photophysical behavior of the triad was carried out in different solvents (CHCl, THF, and toluene) by stationary and time-resolved emission and absorption spectroscopy in the pico- and nanosecond time domains.
View Article and Find Full Text PDFPhotocurrent in Multilayered Assemblies of Porphyrin-Fullerene Covalent Dyads: Evidence for Channels for Charge Transport.
ChemSusChem
April 2016
Institute of Chemistry, Saint Petersburg State University, Universiteskii pr. 26, Petrodvorets, 198504, St. Petersburg, Russian Federation.
Specially designed porphyrin-fullerene dyads have been synthesized to verify literature predictions based on quantum chemistry calculations that certain porphyrin-fullerene dyads are able to self-arrange into specific structures providing channels for charge transport in a bulk mass of organic compound. According to AFM and SEM data, the newly synthesized compounds were indeed prone to some kind of self-arrangement, although to a lesser degree than was expected. A dispersion corrected DFT study of the molecular non-covalent interactions performed at the DFT-D3 (B3LYP, 6-31G*) level of theory showed that the least energy corresponded to head-to-head dimers, with close contacts of porphyrin-porphyrin and fullerene-fullerene fragments, thus providing a unit building block of the channel for charge transport.
View Article and Find Full Text PDFNon-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.
Phys Chem Chem Phys
October 2015
International Centre for Quantum and Molecular Structure, College of Sciences, Shanghai University, Shanghai 200444, China.
Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency).
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