Behavior of Nitroxide Biradicals with Acetylene Bridges in Organic Solvents and Ionic Liquids

A. I. Kokorin, E. N. Golubeva, B. Y. Mladenova, V. A. Tran, T. Kalai, K. Hideg, G. Grampp

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

Intramolecular electron spin exchange (IESE) in two nitroxide biradicals, R6-C≡C-C≡C-R6 (1) and R6-C≡C-p-C6H4-C≡C-R6 (2), is studied as a function of temperature and solvent properties. The effect of molecular solvents and ionic liquids (ILs, [1-methyl-3-butylimidazolium]+[PF6]-, bmimPF6, and [1-methyl-3-octylimidazolium]+[BF4]-, omimBF4) on the IESE in magnetically diluted solutions is investigated. Changes in electron paramagnetic resonance spectra are analyzed and the thermodynamic parameters of these changes are calculated. Geometry optimization and D-tensor calculations of biradicals 1 and 2 were carried out on the DFT/UB3LYP/cc-pVdz and DFT/ROPBE/N07D levels of theory. The probable differences in biradical behavior are discussed.

Original languageEnglish
Pages (from-to)1041-1051
Number of pages11
JournalApplied Magnetic Resonance
Volume44
Issue number9
DOIs
Publication statusPublished - Sep 2013

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spin exchange
acetylene
electron spin
liquids
electron paramagnetic resonance
tensors
thermodynamics
optimization
geometry
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Behavior of Nitroxide Biradicals with Acetylene Bridges in Organic Solvents and Ionic Liquids. / Kokorin, A. I.; Golubeva, E. N.; Mladenova, B. Y.; Tran, V. A.; Kalai, T.; Hideg, K.; Grampp, G.

In: Applied Magnetic Resonance, Vol. 44, No. 9, 09.2013, p. 1041-1051.

Research output: Contribution to journalArticle

Kokorin, A. I. ; Golubeva, E. N. ; Mladenova, B. Y. ; Tran, V. A. ; Kalai, T. ; Hideg, K. ; Grampp, G. / Behavior of Nitroxide Biradicals with Acetylene Bridges in Organic Solvents and Ionic Liquids. In: Applied Magnetic Resonance. 2013 ; Vol. 44, No. 9. pp. 1041-1051.
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