Fig. 4: DFT optimized structures.

Stereoisomers of A Mn(1,4-Et4DO2A) and B Mn(L2) with S substitution. The “corner” and “side” ring conformations were considered for isomerism and shown in left and right, respectively.
Stereoisomers of A Mn(1,4-Et4DO2A) and B Mn(L2) with S substitution. The “corner” and “side” ring conformations were considered for isomerism and shown in left and right, respectively.