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

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 –(C 6 H 4 –) as well as of the corresp...

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Bibliographic Details
Published in:Russian journal of physical chemistry. B 2021-03, Vol.15 (2), p.212-218
Main Authors: Kokorin, A. I., Gromov, O. I., Putnikov, A. E., Dorovatovskii, P. V., Zubavichus, Ya. V., Khrustalev, V. N.
Format: Article
Language:English
Subjects:
Acetylene
Chemistry
Chemistry and Materials Science
Dynamic structural analysis
Electron spin
Physical Chemistry
Quantum Chemistry
Spectroscopy
Spin dynamics
Spin exchange
Structure of Chemical Compounds
Superhigh frequencies
X ray analysis
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Summary: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 –(C 6 H 4 –) 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.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793121020068