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

The HBED chelator is used to stabilize small and hard metal ions such as Fe 3+ , Ti 4+ , Ga 3+ and Al 3+ in both medicine and industry. While the coordination of hexadentate HBED 4- is known in the case of Fe 3+ , Ti 4+ and Ga 3+ , it is unknown in the case of the small Al 3+ 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.