EPR and DEER Characterization of New Mixed Weakly Coupled Nitroxide Triradicals for Molecular Three-Spin Qubits

EPR and DEER Characterization of New Mixed Weakly Coupled Nitroxide Triradicals for Molecular Three-Spin Qubits Научная публикация

Журнал

Applied Magnetic Resonance
ISSN: 0937-9347 , E-ISSN: 1613-7507

Вых. Данные

Год: 2019, Том: 50, Номер: 8, Страницы: 967-976 Страниц : 10 DOI: 10.1007/s00723-019-01125-9

Авторы

Zaytseva Elena ^1,2 , Timofeev Ivan ^2,3 , Krumkacheva Olesya ^2,3 , Parkhomenko Dmitryi ^1,2 , Mazhukin Dmitrii ^1,2 , Sato Kazunobu ⁴ , Matsuoka Hideto ⁴ , Takui Takeji ^4,5 , Bagryanskaya Elena ^1,2

Организации

1	(Данные Web of science) RAS, SB, NN Vorozhtsov Novosibirsk Inst Organ Chem, 9 Lavrentiev Ave, Novosibirsk 630090, Russia
2	(Данные Web of science) Novosibirsk State Univ, Pirogova 1, Novosibirsk 630090, Russia
3	(Данные Web of science) RAS, SB, Int Tomog Ctr, Inst Skaya 3A, Novosibirsk 630090, Russia
4	(Данные Web of science) Osaka City Univ, Grad Sch Sci, Dept Chem & Mol Mat Sci, Sumiyoshi Ku, 3-3-138 Sugimoto, Osaka 5588585, Japan
5	(Данные Web of science) Osaka City Univ, Univ Adm Div, Univ Res Adm Ctr, Res Support Dept,Sumiyoshi Ku, 3-3-138 Sugimoto, Osaka 5588585, Japan

Three new mixed triradicals with small exchange coupling parameters (J << A(N)) were obtained on the base of a coupling reaction between the derivative of spirofused 2,5-dihydroimidazol-type monoradical and the two mol. equivalents of carboxylic acid derivatives of PROXYL-, TEMPO- or 2,5-dihydro-1H-pyrrol-type nitroxides. Their intramolecular magnetic interactions were characterized in terms of comparison of the CW X, Q- and W-band EPR spectra with those of the monoradical precursors. The dipole-dipole coupling parameters of the triradicals were estimated on the base of the quantum chemical calculations at UB3LYP/6-31G(d) level of theory. Two types of the spin distances were found in the triradicals: short-with the distance of 13-17 angstrom (D approximate to 11-24MHz) and long-with the distance of 21-23 angstrom (D approximate to 4-6MHz). The longest spin-spin as well as spin-lattice relaxation times at 50K were detected for the triradical carrying the two TEMPO fragments, indicating the potential usage of three-spin qubit models for quantum gate operations.

Zaytseva E. , Timofeev I. , Krumkacheva O. , Parkhomenko D. , Mazhukin D. , Sato K. , Matsuoka H. , Takui T. , Bagryanskaya E.
EPR and DEER Characterization of New Mixed Weakly Coupled Nitroxide Triradicals for Molecular Three-Spin Qubits
Applied Magnetic Resonance. 2019. V.50. N8. P.967-976. DOI: 10.1007/s00723-019-01125-9 WOS Scopus РИНЦ

Опубликована online:	25 апр. 2019 г.
Опубликована в печати:	1 авг. 2019 г.

Web of science	WOS:000475757200003
Scopus	2-s2.0-85065028192
РИНЦ	41791557
OpenAlex	W2942206460