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Title: Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region

Abstract

Concerted proton-coupled electron transfer (PCET) in the Marcus inverted region was recently demonstrated. Understanding the requirements for such reactivity is fundamentally important and holds promise as a design principle for solar energy conversion systems. Herein, we investigate the solvent polarity and temperature dependence of photoinduced proton-coupled charge separation (CS) and charge recombination (CR) in anthracene–phenol–pyridine triads: 1 (10-(4-hydroxy-3-(4-methylpyridin-2-yl)benzyl)anthracene-9-carbonitrile) and 2 (10-(4-hydroxy-3-(4-methoxypyridin-2-yl)benzyl)anthracene-9-carbonitrile). Both the CS and CR rate constants increased with increasing polarity in acetonitrile:n-butyronitrile mixtures. The kinetics were semi-quantitatively analyzed where changes in dielectric and refractive index, and thus consequently changes in driving force (–ΔG°) and reorganization energy (λ), were accounted for. The results were further validated by fitting the temperature dependence, from 180 to 298 K, in n-butyronitrile. The analyses support previous computational work where transitions to proton vibrational excited states dominate the CR reaction with a distinct activation free energy (ΔG*CR ~ 140 meV). However, the solvent continuum model fails to accurately describe the changes in ΔG° and λ with temperature via changes in dielectric constant and refractive index. Satisfactory modeling was obtained using the results of a molecular solvent model, which predicts that λ decreases with temperature, opposite to that of the continuum model. To further assessmore » the solvent polarity control in the inverted region, the reactions were studied in toluene. Nonpolar solvents decrease both ΔG°CR and λ, slowing CR into the nanosecond time regime for 2 in toluene at 298 K. This demonstrates how PCET in the inverted region may be controlled to potentially use proton-coupled CS states for efficient solar fuel production and photoredox catalysis.« less

Authors:
 [1];  [2];  [3]; ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Yale Univ., New Haven, CT (United States)
  2. Uppsala Univ. (Sweden). Ångström Lab.
  3. Yale Univ., New Haven, CT (United States); College of New New Jersey, Ewing, NJ (United States)
Publication Date:
Research Org.:
Yale Univ., New Haven, CT (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Institutes of Health (NIH); Swedish Research Council (SRC)
OSTI Identifier:
1817903
Grant/Contract Number:  
SC0021173; 2R01GM50422; 2020-05246
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 125; Journal Issue: 35; Related Information: The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.1c05764; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Hydrocarbons; Charge transfer; Mixtures; Aromatic compounds; Solvents

Citation Formats

Cotter, Laura F., Rimgard, Belinda Pettersson, Parada, Giovanny A., Mayer, James M., and Hammarström, Leif. Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region. United States: N. p., 2021. Web. doi:10.1021/acs.jpca.1c05764.
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Cotter, Laura F., Rimgard, Belinda Pettersson, Parada, Giovanny A., Mayer, James M., & Hammarström, Leif. Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region. United States. https://doi.org/10.1021/acs.jpca.1c05764
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Cotter, Laura F., Rimgard, Belinda Pettersson, Parada, Giovanny A., Mayer, James M., and Hammarström, Leif. Wed . "Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region". United States. https://doi.org/10.1021/acs.jpca.1c05764. https://www.osti.gov/servlets/purl/1817903.
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@article{osti_1817903,
title = {Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region},
author = {Cotter, Laura F. and Rimgard, Belinda Pettersson and Parada, Giovanny A. and Mayer, James M. and Hammarström, Leif},
abstractNote = {Concerted proton-coupled electron transfer (PCET) in the Marcus inverted region was recently demonstrated. Understanding the requirements for such reactivity is fundamentally important and holds promise as a design principle for solar energy conversion systems. Herein, we investigate the solvent polarity and temperature dependence of photoinduced proton-coupled charge separation (CS) and charge recombination (CR) in anthracene–phenol–pyridine triads: 1 (10-(4-hydroxy-3-(4-methylpyridin-2-yl)benzyl)anthracene-9-carbonitrile) and 2 (10-(4-hydroxy-3-(4-methoxypyridin-2-yl)benzyl)anthracene-9-carbonitrile). Both the CS and CR rate constants increased with increasing polarity in acetonitrile:n-butyronitrile mixtures. The kinetics were semi-quantitatively analyzed where changes in dielectric and refractive index, and thus consequently changes in driving force (–ΔG°) and reorganization energy (λ), were accounted for. The results were further validated by fitting the temperature dependence, from 180 to 298 K, in n-butyronitrile. The analyses support previous computational work where transitions to proton vibrational excited states dominate the CR reaction with a distinct activation free energy (ΔG*CR ~ 140 meV). However, the solvent continuum model fails to accurately describe the changes in ΔG° and λ with temperature via changes in dielectric constant and refractive index. Satisfactory modeling was obtained using the results of a molecular solvent model, which predicts that λ decreases with temperature, opposite to that of the continuum model. To further assess the solvent polarity control in the inverted region, the reactions were studied in toluene. Nonpolar solvents decrease both ΔG°CR and λ, slowing CR into the nanosecond time regime for 2 in toluene at 298 K. This demonstrates how PCET in the inverted region may be controlled to potentially use proton-coupled CS states for efficient solar fuel production and photoredox catalysis.},
doi = {10.1021/acs.jpca.1c05764},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 35,
volume = 125,
place = {United States},
year = {Wed Aug 25 00:00:00 EDT 2021},
month = {Wed Aug 25 00:00:00 EDT 2021}
}
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