Thermal-to-epithermal neutron study of aminoacid organometallic complexes: Nickel L-Histidinate, Copper D-Alaninate and Nickel L-Alaninate

Metal ions play an essential biochemical role in many processes, both in the human body and in
optoelectronic devices. In biological systems, most metal cations interact with proteins, making the study of
metal-protein binding sites a topic of great interest in scientific research. When complexed with transition
metals, these crystals exhibit relevant physical properties, including nonlinear optics, piezoelectricity, and
ferroelectricity. The proposed experiment is part of a global experimental campaign involving the SXD,
Tosca and Vesuvio beamline at the TS1 at ISIS. Our aim in this proposal is to measure Nickel L-Histidinate,
Copper D-Alaninate and Nickel L-Alaninate as a function of temperature (at 0°C, -80°C, -170°C, and
-190°C ). On SXD, we will perform single-crystal diffraction. On Vesuvio, we will use the neutron
transmission (NT) and neutron Compton scattering (NCS) techniques. On TOSCA, we will measure the
inter and intramolecular vibrational modes beyond the centre of the first Brillouin zone to extend our
knowledge gained from Raman spectroscopy and benchmark vibrational spectra against ab initio harmonic
lattice and molecular simulations. The validated ab initio results will serve as the basis for the prediction of
the properties of nickel L-histidinate, copper D-Alaninate, and nickel L-Alaninate.