Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy

Victoria A. Sannikova, Maria P. Davydova, Peter S. Sherin, Simon V. Babenko, Valeri V. Korolev, Alexander A. Stepanov, Pavel V. Nikul'shin, Evgeny V. Kalneus, Sergei F. Vasilevsky, Enrico Benassi, Anatoly R. Melnikov

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Abstract

Magnetic field-affected reaction yield (MARY) spectroscopy is a spin chemistry technique for detecting short-lived radical ions. Having sensitivity to transient species with lifetimes as short as nanoseconds, MARY spectroscopy usually does not provide detailed information on their magnetic resonance parameters, except for simple systems with equivalent magnetic nuclei. In this work, the radical anions of two fluorinated diphenylacetylene derivatives with nonequivalent magnetic nuclei and unknown hyperfine coupling constants (AHF) were investigated by MARY spectroscopy. The MARY spectra were found to be resolved and have resonance lines in nonzero magnetic fields, which are determined by the AHF values. Simple relationships between the positions of resonance MARY lines and the AHF values were established from the analysis of the different Hamiltonian block contributions to the MARY spectrum. The obtained experimental AHF values are in agreement with the results of quantum chemical calculations at the density functional theory level.

Original languageEnglish
Pages (from-to)505-516
Number of pages12
JournalJournal of Physical Chemistry A
Volume123
Issue number2
DOIs
Publication statusPublished - 17 Jan 2019

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Sannikova, V. A., Davydova, M. P., Sherin, P. S., Babenko, S. V., Korolev, V. V., Stepanov, A. A., Nikul'shin, P. V., Kalneus, E. V., Vasilevsky, S. F., Benassi, E., & Melnikov, A. R. (2019). Determination of Hyperfine Coupling Constants of Fluorinated Diphenylacetylene Radical Anions by Magnetic Field-Affected Reaction Yield Spectroscopy. Journal of Physical Chemistry A, 123(2), 505-516. https://doi.org/10.1021/acs.jpca.8b10306