@article{cocolios_prismap_2023,
	title = {{PRISMAP} Deliverable D10.6 - Report on precursor synthesis and related infrared spectroscopy measurements},
	rights = {Creative Commons Attribution 4.0 International},
	url = {https://zenodo.org/doi/10.5281/zenodo.10091918},
	doi = {10.5281/ZENODO.10091918},
	abstract = {According to the {PRISMAP} Description of Action, D10.6 is dedicated to the "Synthesis of the appropriate molecular precursors containing Ca and Ti and the related {FTIR} spectra measurements", towards the application of laser-enhanced isotopically selective condensation for the enrichment of Ca and Ti radionuclides.
As calcium hexafluoroacetylacetonate (C10H2CaF12O4) is commercially available, it has been procured externally for this purpose and characterised towards its planned use.
Gas-phase infrared spectroscopy was employed to investigate the vibrational modes of calcium hexafluoroacetylacetonate (C10H2CaF12O4) in the wide wavenumber range from 550 to 1700 cm-1. The measured spectrum agrees well with previous density functional theory calculations, allowing a targeted laser excitation within {PRISMAP} at 490 cm-1, in order to resonantly excite a Ca isotope sensitive vibration.
This demonstrates that this commercially available compound is appropriate for the sought-out application and that dedicated synthesis is thus not required.
A similar approach may now be followed for Ti-containing molecules, where we need first to identify a suitable stable molecule, then perform the associated {DFT} calculations, perform the synthesis if no commercial compound can be identified, and finally verify those with infrared light spectroscopy.},
	author = {Cocolios, Thomas Elias and Duchemin, Charlotte and Mamis, Edgars and Stora, Thierry},
	urldate = {2023-11-16},
	date = {2023-11-09},
	langid = {english},
	note = {Publisher: Zenodo},
	keywords = {deliverable},
}