Structure–property relations in crystalline l-leucine obtained from calorimetry, X-rays, neutron and Raman scattering
Literature Information
Pedro F. Façanha Filho, Paulo T. C. Freire, José A. Lima Jr., Adenilson O. dos Santos, Paul F. Henry, Ewout Kremner, Heloisa N. Bordallo
We have studied the amino acidL-leucine (LEU) using inelastic neutron scattering, X-rays and neutron diffraction, calorimetry and Raman scattering as a function of temperature, focusing on the relationship between the local dynamics of the NH3, CH3, CH2 and CO2 moieties and the molecular structure of LEU. Calorimetric and diffraction data evidenced two novel phase transitions at about 150 K (T1) and 275 K (T2). The dynamical susceptibility function, obtained from the inelastic neutron scattering results, shows a re-distribution of the intensity of the vibrational bands that can be directly correlated with the phase transitions observed at T1 and T2, as well as with the already reported phase transition at T3 = 353 K. Through the analysis of the Raman modes, the new structural arrangement observed below T1 was related to conformational modifications of the CH and CH3 groups, while the behavior of the N–H stretching vibration, ν(NH3), gave insight into the intermolecular N–H…O interactions. The observation of changes in the translational symmetry in the crystalline lattice, as well as anharmonic dynamics, allows for localized motions in LEU.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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