Phase transition in the jumping crystal l-Pyroglutamic acid. Insights from dynamic quantum crystallography and spectroscopy - NoMoRe models

L-pyroglutamic acid crystals exhibit a thermosalient effect, jumping during reversible phase transitions. Using X-ray diffraction, Raman spectroscopy, and DFT calculations, we analyze thermal motion near the transition. Free energy models and phonon analysis reveal complex molecular dynamics, challenging the idea of a simple lattice transition.Data related to tested NoMoRe models, in which 3, 6, 8 or 12 frequencies were refined, desrcibed in Phase Transition in the Jumping Crystal l-Pyroglutamic Acid: Insights from Dynamic Quantum Crystallography and Spectroscopy. Cryst. Growth Des. 2025, 25, 3, 593–602 are stored here.All files can be opened by any text editor and/or by any version of crystallographic software, e.g. Mercury, Vesta.