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Synthesis and stability of 2+1 complexes of N,N-diethylbenzoylthiourea with [MI(CO)3]+ (M = Re, 99mTc)

In the last two decades, the fac-[MI(OH2)3(CO)3]+ (M = Re, 99mTc) core has been an important synthon in the development of new radiopharmaceuticals and methodologies. A bidentate N,N-diethylbenzoylthiourea (HEt2btu, H1) ligand was reacted with fac-[MI(OH2)3(CO)3]+ as part of a 2+1 strategy consisting of a bidentate and a monodentate ligands to saturate the coordination sphere. When excess H1 was used in the reaction, an unusual 2+1 complex of fac-[ReI(CO)3(1)(H1)], 2, was isolated that contained two H1 ligands, OS bidentate and S monodentate in different protonation states. Equimolar concentrations of HEt2btu and fac-[ReI(CO)3]+ generated the single addition of the ligand; however, isolation of the solid revealed a μ-sulfur-bridged dimer of fac-[ReI(CO)31)]2, 3. Reaction of H1 with fac-[MI(OH2)3(CO)3]+ followed by the addition of a monodentate ligand (i.e. pyridine, methyl imidazole, cyclohexyl isocyanide, triphenylphosphine) yielded the corresponding 2+1 fac-[MI(CO)3(1)(L)] complexes. Single-crystal X-ray structural analysis of the Re complexes revealed conformational differences of the ligand on the metal depending on the protonation state of the central amine in the protonated H1 versus 1 ligand. Comparison of these complexes with previous complexes and free H1 revealed significant shifts in the bond angles, bond lengths, and ligand planarity that are discussed further. The corresponding 2+1 fac-[99mTcI(CO)3(1)(L)] complexes were also prepared in moderate to good yields and their stability examined by amino acid challenge studies.