Structure and Properties of a Biradical Containing Acetylene and Phenylene Groups in the Bridge | Sciact - CRIS-система Института катализа

Structure and Properties of a Biradical Containing Acetylene and Phenylene Groups in the Bridge Научная публикация

Журнал

Russian Journal of Physical Chemistry B
ISSN: 1990-7931 , E-ISSN: 1990-7923

Вых. Данные

Год: 2021, Том: 15, Номер: 2, Страницы: 212-218 Страниц : 7 DOI: 10.1134/S1990793121020068

Ключевые слова

nitroxide biradical, structure, spin exchange, X-ray analysis, EPR, DFT calculations

Авторы

Kokorin A.I. ^1,2 , Gromov O.I. ³ , Putnikov A.E. ² , Dorovatovskii P.V. ⁴ , Zubavichus Ya.V. ⁵ , Khrustalev V.N. ^6,7

Организации

1	Semenov Federal Research Center for Chemical Physics of Russian Academy of Sciences
2	Plekhanov Russian University of Economics
3	Moscow State University, Department of Chemistry
4	National Research Center “Kurchatov Institute”
5	Boreskov Institute of Catalysis of Siberian Branch of Russian Academy of Sciences
6	Peoples’ Friendship University of Russia (RUDN University)
7	Zelinsky Institure of Organic Chemistry of Russian Academy of Sciences

Информация о финансировании (2)

1	Министерство образования и науки Российской Федерации
2	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	0239-2019-0003

X-band EPR spectroscopy and X-ray analysis (XRA) were used to study structure and dynamics of the intramolecular electron spin exchange in nitroxide biradical B1, in which radical rings are linked by two acethylene groups (–C≡C–) and two para-phenylene groups –(C6H4–) as well as of the corresponding radical R1. The existence of two (cys- and trans-) conformers with different values of the exchange integral of the biradical and conformational transitions between them have been revealed. The energetically most stable geometry of biradical B1 has been calculated using DFT method with its good agreement with the X-ray data.

Kokorin A.I. , Gromov O.I. , Putnikov A.E. , Dorovatovskii P.V. , Zubavichus Y.V. , Khrustalev V.N.
Structure and Properties of a Biradical Containing Acetylene and Phenylene Groups in the Bridge
Russian Journal of Physical Chemistry B. 2021. V.15. N2. P.212-218. DOI: 10.1134/S1990793121020068 WOS Scopus РИНЦ CAPlusCA OpenAlex

Кокорин А.И. , Громов О.И. , Путников А.Е. , Дороватовский П.В. , Зубавичус Я.В. , Хрусталёв В.Н.
Строение и свойства бирадикала, содержащего ацетиленовые и фениленовые группы в мостике
Химическая физика. 2021. Т.40. №3. С.10-16. DOI: 10.31857/s0207401x21030067 РИНЦ OpenAlex

Поступила в редакцию:	22 июн. 2020 г.
Принята к публикации:	20 июл. 2020 г.
Опубликована в печати:	1 мар. 2021 г.
Опубликована online:	23 июн. 2021 г.

Web of science:	WOS:000665015600003
Scopus:	2-s2.0-85108824711
РИНЦ:	46848187
Chemical Abstracts:	2021:1400009
Chemical Abstracts (print):	175:396804
OpenAlex:	W3174463782

БД	Цитирований
Scopus	2
Web of science	2
РИНЦ	2
OpenAlex	3