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.
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