Investigation of the Structure-Activity Relationship of Novel New Nitrido-¹⁸⁸Re(Ⅴ)-TDD Analogue Complexes

Several new TDD (2,2,9,9-tetramethyl-4,7-diaza-1,10-decanedithiol) derivatives and their nitrido-¹⁸⁸Re complexes were prepared. They were highly stable and lipophilic in vitro. The structure and bonding of these complexes were calculated by using density functional theory（DFT） B3LYP method. The polarizable continuum model was used to calculate the solvation free energies of the complexes. Then the structureactivity relationship was discussed.