ISIS Neutron and Muon Source Data Journal

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

Abstract: 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 scienti?c 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 di?raction. 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 ?rst 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.

Principal Investigator: Dr Fabiano Yokaichiya
Experimenter: Dr Margareth K.K.D. Franco
Local Contact: Dr Matthias Gutmann
Experimenter: Mr Rodrigo Rhinow
Experimenter: Dr Svemir Rudic
Experimenter: Miss Lidiane Abadessa
Experimenter: Dr Matthew Krzystyniak
Experimenter: Mr Higor Rosenberger

DOI: 10.5286/ISIS.E.RB2510063

ISIS Experiment Number: RB2510063

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Fabiano Yokaichiya et al; (2025): Thermal-to-epithermal neutron study of aminoacid organometallic complexes: Nickel L-Histidinate, Copper D-Alaninate and Nickel L-Alaninate, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510063

Data is released under the CC-BY-4.0 license.