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

Abstract

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.