A detailed experimental study on reversible photo-induced intramolecular charge separation is presented based on nuclear magnetic resonance detection of chemically induced dynamic nuclear polarization. From variation of such polarization with the external magnetic field, the coupling constants of isotropic and anisotropic hyperfine interactions at individual 13C sites are measured in the short-lived charge separated state of dyad molecules composed of donor–bridge–acceptor parts. The objects of study were rigid donor–bridge–acceptor dyads, consisting of triarylamine as a donor, naphthalene diimide as an acceptor, and a meta-conjugated diethynylbenzene fragment as a bridge. By systematic variation of side groups in the bridging moiety, their influence on the electron withdrawing strength is traced. In combination with similar data for the 1H positions obtained previously for the same compounds [I. Zhukov et al., J. Chem. Phys. 152, 014203 (2020)], our results provide a reliable basis for the determination of the spin density distribution in the charge separated state of such dyads.
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14 December 2021
Research Article|
December 08 2021
Mapping 13C hyperfine couplings and exchange interactions in short-lived charge separated states of rigid donor–bridge–acceptor dyads
Ivan Zhukov
;
Ivan Zhukov
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
2
Novosibirsk State University
, Pirogova 2, 630090 Novosibirsk, Russia
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Natalya Fishman
;
Natalya Fishman
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
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Alexey Kiryutin
;
Alexey Kiryutin
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
2
Novosibirsk State University
, Pirogova 2, 630090 Novosibirsk, Russia
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Nikita Lukzen
;
Nikita Lukzen
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
2
Novosibirsk State University
, Pirogova 2, 630090 Novosibirsk, Russia
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Ulrich E. Steiner
;
Ulrich E. Steiner
3
Department of Chemistry, University of Konstanz
, Universitätsstraße 14, 78457 Konstanz, Germany
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Hans-Martin Vieth
;
Hans-Martin Vieth
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
4
Institut für Experimentalphysik, Freie Universität Berlin
, Arnimallee 14, 14195 Berlin, Germany
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Julian Schäfer;
Julian Schäfer
5
Institute of Organic Chemistry, University of Würzburg
, Am Hubland, 97074 Würzburg, Germany
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Christoph Lambert
;
Christoph Lambert
5
Institute of Organic Chemistry, University of Würzburg
, Am Hubland, 97074 Würzburg, Germany
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Alexandra Yurkovskaya
Alexandra Yurkovskaya
a)
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
2
Novosibirsk State University
, Pirogova 2, 630090 Novosibirsk, Russia
a)Author to whom correspondence should be addressed: [email protected]
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Ivan Zhukov
1,2
Natalya Fishman
1
Alexey Kiryutin
1,2
Nikita Lukzen
1,2
Ulrich E. Steiner
3
Hans-Martin Vieth
1,4
Julian Schäfer
5
Christoph Lambert
5
Alexandra Yurkovskaya
1,2,a)
1
International Tomography Center
, Institutskaya 3a, 630090 Novosibirsk, Russia
2
Novosibirsk State University
, Pirogova 2, 630090 Novosibirsk, Russia
3
Department of Chemistry, University of Konstanz
, Universitätsstraße 14, 78457 Konstanz, Germany
4
Institut für Experimentalphysik, Freie Universität Berlin
, Arnimallee 14, 14195 Berlin, Germany
5
Institute of Organic Chemistry, University of Würzburg
, Am Hubland, 97074 Würzburg, Germany
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 224201 (2021)
Article history
Received:
September 28 2021
Accepted:
November 17 2021
Citation
Ivan Zhukov, Natalya Fishman, Alexey Kiryutin, Nikita Lukzen, Ulrich E. Steiner, Hans-Martin Vieth, Julian Schäfer, Christoph Lambert, Alexandra Yurkovskaya; Mapping 13C hyperfine couplings and exchange interactions in short-lived charge separated states of rigid donor–bridge–acceptor dyads. J. Chem. Phys. 14 December 2021; 155 (22): 224201. https://doi.org/10.1063/5.0073193
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