This work was supported by the National Natural Science Foundation of China (No.20801024 and No.21001055), the Natural Science Foundation of Jiangsu Province (No.BK2009077), and the Science Foundation of Health Department of Jiangsu Province (No.H200963).
Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 t...