Fig. 3: Probing the electronic structure of the nitrite dianion by EPR and X-ray absorption spectroscopy, as well as DFT calculations. | Nature Chemistry

Fig. 3: Probing the electronic structure of the nitrite dianion by EPR and X-ray absorption spectroscopy, as well as DFT calculations.

From: Lewis acid-assisted reduction of nitrite to nitric and nitrous oxides via the elusive nitrite radical dianion

Fig. 3

a, 298-K solution c.w. X-band (9.3886 GHz) EPR spectrum of 14N–4 (9.7249 GHz). b, Solution c.w. X-band EPR spectrum of 15N–4. c, 96-K frozen-solution c.w. X-band (9.2710 GHz) EPR of 14N–4. d, 10-K field-swept echo-detected Q-band (33.9544 GHz) EPR of 14N–4. dχ″/dH is the derivative of the imaginary component of the molecular magnetic susceptibility (χ″) with respect to the external static magnetic field H. Experimental data are shown in black and simulations in red. The simulated spectra are in very good agreement with the experimental results. e, Smoothed partial fluorescence yield-detected N K-edge XAS of 3 (black) and 4 (red). Raw data are in grey. f, B3LYP/def2−TZVP(-f) calculated spin density plots (isovalue 0.002 a.u., maroon) of the dianion in 4 and geometry-optimized NO22−. Atom colours: N, blue; O, red; B, pink; C, grey; F, yellow.

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