Achirality in the low temperature structure and lattice modes of tris(acetylacetonate)iron(iii)

Thomas K. Ellis, Gordon J. Kearley, Ross O. Piltz, Upali A. Jayasooriya, John A. Stride

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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.
Original languageEnglish
Pages (from-to)8278-8283
Number of pages6
JournalDalton Transactions
Volume45
Issue number19
Early online date19 Apr 2016
DOIs
Publication statusPublished - May 2016

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