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Synthesis of a polyaminocarboxylate-based aluminum complex and its structural studies using 1H{13C}-HMBC NMR and a Karplus-type function.

The HBED chelator is used to stabilize small and hard metal ions such as Fe3+, Ti4+, Ga3+ and Al3+ in both medicine and industry. While the coordination of hexadentate HBED4- is known in the case of Fe3+, Ti4+ and Ga3+, it is unknown in the case of the small Al3+ ion since its corresponding complex has never been fully characterized. Thus, in this work the coordination pattern in a newly synthesized aluminum HBED-based complex ([Al-HBED-NN]-Na+) was determined using 2D NMR in conjunction with DFT calculations.