Abstract
Tris(acetylacteonate) iron(iii) is a relatively ubiquitous mononuclear inorganic coordination complex. The bidentate nature of the three acetylacteonate ligands coordinating around a single centre inevitably leads to structural isomeric forms, however whether or not this relates to chirality in the solid state has been questioned in the literature. Variable temperature neutron diffraction data down to T = 3 K, highlights the dynamic nature of the ligand environment, including the motions of the hydrogen atoms. The Fourier transform of the molecular dynamics simulation based on the experimentally determined structure was shown to closely reproduce the low temperature vibrational density of states obtained using inelastic neutron scattering.
Highlights
Tris(acetylacetonate) iron(III), Fe(acac)[3] where acac = OC(CH3) CHC(CH3)O, is a staple coordination complex of undergraduate studies the world over
Paper parameters as a function of temperature, an insight into the molecular dynamics was obtained, which was compared to inelastic neutron scattering (INS) data obtained on the same material
The crystal structure was refined into the achiral orthorhombic space group Pbca, with 8 molecules in the unit cell
Summary
A recent report makes claim of an additional Fe(acac)[3] polymorph, the reported structure appears to largely be a lower symmetry monoclinic representation based around one half of the unit cell of the orthorhombic structure.[12] In order to elucidate the various questions that persist around the structure of this familiar small molecule, we have undertaken single crystal neutron diffraction studies at temperatures down to 3 K, directly determining the positions of all atoms in the molecules for the first time. Paper parameters as a function of temperature, an insight into the molecular dynamics was obtained, which was compared to inelastic neutron scattering (INS) data obtained on the same material.
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