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. Author manuscript; available in PMC: 2019 Feb 5.
Published in final edited form as: J Am Chem Soc. 2018 Sep 28;140(40):12947–12963. doi: 10.1021/jacs.8b07613

Figure 4. Orientation-selected Q-band 1H-ENDOR (A) and X-band 1H-HYSCORE (B) spectra of the paramagnetic intermediate.

Figure 4.

All the experimental spectra are in black, while the simulated spectra are colored as red, green and blue for 1H1, 1H2, and 1H3, respectively. Simulation parameters for the three β-protons are A(1H1) = [−1.07, −1.07, 13.86] MHz, Euler angle = [0, −36, 0]°; A(1H2) = [−1.70, −1.70, 10.05] MHz, Euler angle = [0, −5, 0]°; A(1H3) = [−0.65, −0.65, 5.84] MHz, Euler angle = [0, −95, 30]°.

Particular spectrometer settings for 1H-ENDOR are 10 K, 34.10 GHz, microwave inversion pulse π = 80 ns, π/2 = 12 ns, τ = 300 ns and RF pulse = 20 μs. Experimental parameters for X-band HYSCORE are as follows: temperature = 10 K, tπ/2 = 16 ns, tπ = 16 ns, and microwave frequency = 9.428 GHz, magnetic field = 348.0 mT, τ = 204 ns for g = 1.935; microwave frequency = 9.326 GHz, magnetic field = 342.1 mT, τ = 200 ns for g = 1.947; microwave frequency = 9.326 GHz, magnetic field = 336.0 mT, τ = 200 ns for g = 1.983; microwave frequency = 9.326 GHz, magnetic field = 334.3 mT, τ = 204 ns for g = 1.993. The time increment in both dimensions was 24 ns with 180 steps.