Trityl-Aryl-Nitroxide-Based Genuinely g-Engineered Biradicals, As Studied by Dynamic Nuclear Polarization, Multifrequency ESR/ENDOR, Arbitrary Wave Generator Pulse Microwave Waveform Spectroscopy, and Quantum Chemical Calculations
| العنوان: | Trityl-Aryl-Nitroxide-Based Genuinely g-Engineered Biradicals, As Studied by Dynamic Nuclear Polarization, Multifrequency ESR/ENDOR, Arbitrary Wave Generator Pulse Microwave Waveform Spectroscopy, and Quantum Chemical Calculations |
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| المؤلفون: | Olesya A. Krumkacheva, Vytautas Klimavicius, Ivan O. Timofeev, Elena Zaytseva, Olga Yu. Rogozhnikova, Kenji Sugisaki, Elena G. Bagryanskaya, Rei Hirao, Gerd Buntkowsky, Torsten Gutmann, Dmitry V. Trukhin, Victor M. Tormyshev, Shigeaki Nakazawa, Daisuke Shiomi, Kazuo Toyota, Hideto Matsuoka, Takeji Takui, Kazunobu Sato |
| المصدر: | The Journal of Physical Chemistry A. 123:7507-7517 |
| بيانات النشر: | American Chemical Society (ACS), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Nitroxide mediated radical polymerization, Zeeman effect, 010304 chemical physics, Spins, Chemistry, Nuclear magnetic resonance spectroscopy, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, symbols.namesake, 0103 physical sciences, symbols, Physics::Chemical Physics, Physical and Theoretical Chemistry, Spectroscopy, Hyperfine structure, Microwave, Quantum computer |
| الوصف: | Trityl and nitroxide radicals are connected by π-topologically controlled aryl linkers, generating genuinely g-engineered biradicals. They serve as a typical model for biradicals in which the exchange (J) and hyperfine interactions compete with the g-difference electronic Zeeman interactions. The magnetic properties underlying the biradical spin Hamiltonian for solution, including J's, have been determined by multifrequency CW-ESR and 1H ENDOR spectroscopy and compared with those obtained by quantum chemical calculations. The experimental J values were in good agreement with the quantum chemical calculations. The g-engineered biradicals have been tested as a prototype for AWG (Arbitrary Wave Generator)-based spin manipulation techniques, which enable GRAPE (GRAdient Pulse Engineering) microwave control of spins in molecular magnetic resonance spectroscopy for use in molecular spin quantum computers, demonstrating efficient signal enhancement of specific weakened hyperfine signals. Dynamic nuclear polarization (DNP) effects of the biradicals for 400 MHz nuclear magnetic resonance signal enhancement have been examined, giving efficiency factors of 30 for 1H and 27.8 for 13C nuclei. The marked DNP results show the feasibility of these biradicals for hyperpolarization. |
| تدمد: | 1520-5215 1089-5639 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::7384ffe768f985ba4ada172f6a673cba https://doi.org/10.1021/acs.jpca.9b07169 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........7384ffe768f985ba4ada172f6a673cba |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15205215 10895639 |
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