Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts

Nikolay A. Semenov; Ekaterina A. Radiush; Elena A. Chulanova; Alexandra M.Z. Slawin; J. Derek Woollins; Evgeny M. Kadilenko; Irina Yu Bagryanskaya; Irina G. Irtegova; Artem S. Bogomyakov; Leonid A. Shundrin; Nina P. Gritsan; Andrey V. Zibarev

doi:10.1039/c9nj04069b

Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts

Nikolay A. Semenov, Ekaterina A. Radiush, Elena A. Chulanova, Alexandra M.Z. Slawin, J. Derek Woollins, Evgeny M. Kadilenko, Irina Yu Bagryanskaya, Irina G. Irtegova, Artem S. Bogomyakov, Leonid A. Shundrin, Nina P. Gritsan, Andrey V. Zibarev

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

4 Цитирования (Scopus)

Аннотация

5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine 1 was synthesized and electrochemically and chemically reduced into its radical anion [1]^-, which was characterized by EPR spectroscopy and DFT calculations, and isolated in the form of homospin salts [K(18-crown-6)]⁺[1]^- (2) and [Na(18-crown-6)]⁺[1]^- (3). The crystal structure of 2 revealed π-dimers of [1]^- featuring a shortened interplanar separation of 3.18 Å, and that of 3 showed chains of alternating cations and anions. DFT and CASSCF calculations on the π-dimers of [1]^- suggest a closed-shell singlet ground state with a noticeable contribution of diradical character. According to EPR and SQUID magnetometry, salt 2 is diamagnetic in the range of 2-300 K, whereas salt 3 is paramagnetic and reveals weak antiferromagnetic exchange interactions.

Язык оригинала	английский
Страницы (с-по)	16331-16337
Число страниц	7
Журнал	New Journal of Chemistry
Том	43
Номер выпуска	41
DOI	https://doi.org/10.1039/c9nj04069b
Состояние	Опубликовано - 7 нояб. 2019

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Semenov, N. A., Radiush, E. A., Chulanova, E. A., Slawin, A. M. Z., Woollins, J. D., Kadilenko, E. M., Bagryanskaya, I. Y., Irtegova, I. G., Bogomyakov, A. S., Shundrin, L. A., Gritsan, N. P., & Zibarev, A. V. (2019). Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts. New Journal of Chemistry, 43(41), 16331-16337. https://doi.org/10.1039/c9nj04069b

@article{5f836bd849824ae7bd7465bbd16eacb6,

title = "Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts",

abstract = "5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine 1 was synthesized and electrochemically and chemically reduced into its radical anion [1]-, which was characterized by EPR spectroscopy and DFT calculations, and isolated in the form of homospin salts [K(18-crown-6)]+[1]- (2) and [Na(18-crown-6)]+[1]- (3). The crystal structure of 2 revealed π-dimers of [1]- featuring a shortened interplanar separation of 3.18 {\AA}, and that of 3 showed chains of alternating cations and anions. DFT and CASSCF calculations on the π-dimers of [1]- suggest a closed-shell singlet ground state with a noticeable contribution of diradical character. According to EPR and SQUID magnetometry, salt 2 is diamagnetic in the range of 2-300 K, whereas salt 3 is paramagnetic and reveals weak antiferromagnetic exchange interactions.",

keywords = "STATE PERTURBATION-THEORY, RADICAL-ANION SALTS, CRYSTAL-STRUCTURE, HETEROSPIN S-1, VALENCE, IMPLEMENTATION",

author = "Semenov, {Nikolay A.} and Radiush, {Ekaterina A.} and Chulanova, {Elena A.} and Slawin, {Alexandra M.Z.} and Woollins, {J. Derek} and Kadilenko, {Evgeny M.} and Bagryanskaya, {Irina Yu} and Irtegova, {Irina G.} and Bogomyakov, {Artem S.} and Shundrin, {Leonid A.} and Gritsan, {Nina P.} and Zibarev, {Andrey V.}",

note = "Publisher Copyright: This journal is {\textcopyright} 2019 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2019",

month = nov,

day = "7",

doi = "10.1039/c9nj04069b",

language = "English",

volume = "43",

pages = "16331--16337",

journal = "New Journal of Chemistry",

issn = "1144-0546",

publisher = "ROYAL SOC CHEMISTRY",

number = "41",

}

Semenov, NA, Radiush, EA, Chulanova, EA, Slawin, AMZ, Woollins, JD, Kadilenko, EM, Bagryanskaya, IY, Irtegova, IG, Bogomyakov, AS, Shundrin, LA, Gritsan, NP & Zibarev, AV 2019, 'Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts', New Journal of Chemistry, том. 43, № 41, стр. 16331-16337. https://doi.org/10.1039/c9nj04069b

Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts. / Semenov, Nikolay A.; Radiush, Ekaterina A.; Chulanova, Elena A. и др.

В: New Journal of Chemistry, Том 43, № 41, 07.11.2019, стр. 16331-16337.

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

TY - JOUR

T1 - Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts

AU - Semenov, Nikolay A.

AU - Radiush, Ekaterina A.

AU - Chulanova, Elena A.

AU - Slawin, Alexandra M.Z.

AU - Woollins, J. Derek

AU - Kadilenko, Evgeny M.

AU - Bagryanskaya, Irina Yu

AU - Irtegova, Irina G.

AU - Bogomyakov, Artem S.

AU - Shundrin, Leonid A.

AU - Gritsan, Nina P.

AU - Zibarev, Andrey V.

PY - 2019/11/7

Y1 - 2019/11/7

N2 - 5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine 1 was synthesized and electrochemically and chemically reduced into its radical anion [1]-, which was characterized by EPR spectroscopy and DFT calculations, and isolated in the form of homospin salts [K(18-crown-6)]+[1]- (2) and [Na(18-crown-6)]+[1]- (3). The crystal structure of 2 revealed π-dimers of [1]- featuring a shortened interplanar separation of 3.18 Å, and that of 3 showed chains of alternating cations and anions. DFT and CASSCF calculations on the π-dimers of [1]- suggest a closed-shell singlet ground state with a noticeable contribution of diradical character. According to EPR and SQUID magnetometry, salt 2 is diamagnetic in the range of 2-300 K, whereas salt 3 is paramagnetic and reveals weak antiferromagnetic exchange interactions.

AB - 5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine 1 was synthesized and electrochemically and chemically reduced into its radical anion [1]-, which was characterized by EPR spectroscopy and DFT calculations, and isolated in the form of homospin salts [K(18-crown-6)]+[1]- (2) and [Na(18-crown-6)]+[1]- (3). The crystal structure of 2 revealed π-dimers of [1]- featuring a shortened interplanar separation of 3.18 Å, and that of 3 showed chains of alternating cations and anions. DFT and CASSCF calculations on the π-dimers of [1]- suggest a closed-shell singlet ground state with a noticeable contribution of diradical character. According to EPR and SQUID magnetometry, salt 2 is diamagnetic in the range of 2-300 K, whereas salt 3 is paramagnetic and reveals weak antiferromagnetic exchange interactions.

KW - STATE PERTURBATION-THEORY

KW - RADICAL-ANION SALTS

KW - CRYSTAL-STRUCTURE

KW - HETEROSPIN S-1

KW - VALENCE

KW - IMPLEMENTATION

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U2 - 10.1039/c9nj04069b

DO - 10.1039/c9nj04069b

M3 - Article

AN - SCOPUS:85074165381

VL - 43

SP - 16331

EP - 16337

JO - New Journal of Chemistry

JF - New Journal of Chemistry

SN - 1144-0546

IS - 41

ER -