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Probing Hydrogen Atom Motion in Mn[N(CN)2]2-Pyrazine System using DCS Experiment

Study rotational dynamics of ligands in Mn[N(CN)2]2-pyrazine system via Disc Chopper Spectrometer at 408K and 435K phases. Explore hydrogen atoms' motion behavior with TOF instrument, deuterated and protonated samples, and data analysis techniques.

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Probing Hydrogen Atom Motion in Mn[N(CN)2]2-Pyrazine System using DCS Experiment

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  1. Experiment using the Disc Chopper Spectrometer Rotational Ligand Dynamics Group D S. Diallo, I-K. Jeong, S. Jonas, D. Phelan, Y. Liu, V. Atakan, H. Wu

  2. Our system: Mn[N(CN)2]2.pyrazine • . At 408 K • - Large Debye-Waller Factor on pyrazine • -Phase transition • At 435 K Decomposes and loses pyrazine

  3. Experiment • The goal is to probe the motion of the Hydrogen atoms in Mn[N(CN)2]2.pyrazine.

  4. DCS: TOF instrument

  5. Measurement and Data Analysis • Deuterated sample for coherent Bragg diffraction to obtain structure as a function of temperature and paramagnetic structure • Protonated to observe both single particle motion (quasielastic) and to weigh the inelastic scattering spectrum in favor of hydrogen (vibrations)

  6. EISF!! QISF!! Protonated Data fitting using DAVE Ao = ½[1+sin(2Qr)/(2Qr)] At T= 425 K

  7. Elastic Incoherent Scattering Function (EISF) T=425K, Fitting of EISF, Eq: p0 + p1 * sin(p2*x)/(p2*x) R=p2=3.86(3)A

  8. Conclusions and further considerations • In our fitting, we did find a good value of the rotation radius using the two-fold model.

  9. Thanks to all the NCNR staff for their help and support.

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