新型188Re(Ⅴ)-N-TDD类配合物的结构性质关系研究
Investigation of the Structure-Activity Relationship of Novel New Nitrido-188Re(Ⅴ)-TDD Analogue Complexes
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摘要: 制备了四个新型188Re(Ⅴ)-N-TDD（2,2,9,9-四甲基4,7-二氮-1,10-二硫癸烷）类配合物，测定了配合物的理化性质及体外稳定性；使用密度泛函理论B3LYP方法对铼氮核配合物的结构和能量进行了计算，用极化连续介质模型(PCM)计算了配合物的溶剂化自由能，将计算结果和配合物性质参数关联，讨论配合物的结构效应。结果表明，通过理论方法能够获得配合物有效结构和成键信息，溶剂化自由能的计算能够定性预测配合物的亲水（亲脂）性和色谱行为，即构效关系研究能够为该类化合物的设计选择提供前期参考。Abstract: 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 structureactivity relationship was discussed.
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