In the last decade, there has been a spurt of research activity in the field of radionuclide science searching for optimized chelating molecules as anchors for radioisotopes in radiopharmaceutical development, including Zirconium-89 ( 89 Zr). Identifying optimal chelating compounds has enormous potential in radio-diagnostic and radiotherapy applications. One of the most popular chelators that has been the subject of several experimental and theoretical studies is DFO. Despite its wide usage, improving its efficacy in-vivo has prompted the design of DFO-like chelators with enhanced coordination with Zirconium. It thus appears timely to harness advanced theoretical tools to guide the design and development of such systems.