Phonon spectrum, crystal structure, and stability of the ruthenocene molecule at high pressure
Meletov K. P.1, Kuzmin A. V.1, Faraonov M. A.2
1Osipyan Institute of Solid State Physics RAS, Chernogolovka, Russia
2Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS, Сhernogolovka, Russia
Email: mele@issp.ac.ru
The phonon spectrum, crystal structure, and stability of the ruthenocene molecule at ambient and high pressures were studied. The crystal had an orthorhombic structure Pnma, Z=4. A change in the parameters at high pressure could be described by the Murnaghan equation of state (V0/V)B=1+P· B'/B0 with B0=9.68 GPa and B'=6.1 up to a pressure of 4 GPa, above which a drastic increase in the mosaic parameters was observed in the X-ray diffraction patterns. The pressure dependence of phonon frequencies under hydrostatic compression changed abruptly at ~4,~8 and ~5 GPa in the first, second, and third series of measurements, respectively. The results of all measurements for a decrease in the pressure differed from those for an increase in the pressure, the changes being irreversible. Under non-hydrostatic compression, the changes occurred gradually in the range of ~4 to ~10 GPa. The ruthenocene molecule was stable in the eclipsed conformation; however, jumps to the staggered conformation were possible under heating. The energy barrier between the conformations determined from the Arrhenius dependence of the bandwidth of intermolecular phonons on temperature was (273±19) meV/mol. Keywords: metallocenes, high pressure, Raman scattering, X-ray diffraction, phase transitions, molecular conformation stability.
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