Synthesis, solid-state, solution, and theoretical characterization of an “in-cage” scandium-NOTA complex

Aldrich, Kelly E.; Popov, Ivan A.; Root, Harrison D.; Batista, Enrique R.; Greer, Samuel M.; Kozimor, Stosh A.; Lilley, Laura M.; Livshits, Maksim Y.; Mocko, Veronika; Janicke, Michael T.; Scott, Brian L.; Stein, Benjamin W.; Yang, Ping

doi:10.1039/d1dt03887g

DOE OSTI · 1873785

Synthesis, solid-state, solution, and theoretical characterization of an “in-cage” scandium-NOTA complex

Aldrich, Kelly E.·Popov, Ivan A.·Root, Harrison D.·Batista, Enrique R.·Greer, Samuel M.·Kozimor, Stosh A.·Lilley, Laura M.·Livshits, Maksim Y.·Mocko, Veronika·Janicke, Michael T.·Scott, Brian L.·Stein, Benjamin W.·Yang, Ping

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Abstract

A synthetic method was developed that encapsulated Sc 3+ within the macrocyclic chelate, 1,4,7-triazacyclononane-1,4,7-triacetic acid (H 3 NOTA). Encapsulation of Sc 3+ by NOTA 3− was confirmed by single crystal X-ray diffraction, 45 Sc NMR spectroscopy, and DFT calculations.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY DFT NOTA Scandium-45 NMR chelation

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Aldrich, Kelly E., Popov, Ivan A., Root, Harrison D., Batista, Enrique R., Greer, Samuel M., Kozimor, Stosh A., Lilley, Laura M., Livshits, Maksim Y., Mocko, Veronika, Janicke, Michael T., Scott, Brian L., Stein, Benjamin W., Yang, Ping. 2022-07-05. Synthesis, solid-state, solution, and theoretical characterization of an “in-cage” scandium-NOTA complex. https://doi.org/10.1039/d1dt03887g

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