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Dispersion corrected DFT analysis in combination with single crystal X-ray structural analysis provides insights into the ability of  PTD  to chelate metal ions of radiotoxic waste from nuclear fuel.

Structural properties of the chelating agent 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD and DFT structural study