Synchrotron radiation X-ray diffraction and Raman spectroscopy study of l-asparagine monohydrate doped with Fe(III) at high pressure

[Display omitted] •Molecules of l-asparagine monohydrate doped with Fe(III) show conformational changes at high pressures.•Behavior of Raman spectra as a function of pressure for the crystal of l-asparagine monohydrate doped with Fe(III).•High resolution X-ray powder diffraction measurements at LNLS-Sirius. Crystals of l-asparagine monohydrate doped with Fe(III) were studied by Raman spectroscopy in a diamond anvil cell (DAC) in the spectral range from 100 to 3200 cm−1 and pressures up to 9.2 GPa. The behavior of external modes suggests conformational changes between 3.0 and 4.0 GPa mainly affecting the CH2 group. X-ray diffraction measurements with synchrotron radiation were performed in the angular range from 3 to 12 degrees (2θ) up to 9.3 GPa. The lattice parameters contract up to 9.3 GPa, with the exception of parameter b, which exhibits expansion from 7.2 GPa. The lattice parameters exhibit discontinuities between 3.0 and 4.0 GPa, this effect is compatible with conformational changes. Such modifications occur without a change in symmetry, at least up to 9.3 GPa. Under decompression, down to atmospheric pressure, the original Raman spectrum is recovered, showing that the conformational change and the other changes are all reversible.