Synthesis, structure and thermal analysis of the gallium complex of 1,4,7,10-tetraazacyclo-dodecane-N,N′,N″,N-tetraacetic acid (DOTA)

As part of our efforts to synthesize gallium bioconjugates based on folic acid and thiamin we have utilized 1,4,7,10-tetraazacyclo-dodecane-N,N′,N″,N-tetraacetic acid (DOTA) as the chelating ligand for gallium(III). The reaction of gallium chloride with DOTA at room temperature in aqueous solution affords the complex Ga(HDOTA) · 5.5H₂O] (1), which is characterized by single-crystal X-ray spectroscopy, electrospray mass spectrometry and thermal gravimetric analysis. Gallium displays 6-coordinate distorted octahedral geometry within a puckered macrocyclic DOTA framework. The equatorial plane comprises two nitrogens of the DOTA ring and two oxygens from two of the four pendant carboxylic acid groups. The axial positions are comprised of the remaining two transannular nitrogens of the DOTA ring.