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采用改进的CNDO/2法模拟了BAT类脑显像剂Tc(Ⅴ)O配合物价态的转换过程,发现N2S2类配体与Tc(Ⅴ)O核配位时,可能存在配位平衡离子X。在溶液中由于X离子的优先解络,瞬间存在+1价对称性99Tcm配合物,并且,它又自动向相对稳定的0价不对称性99Tcm配合物转换,在动态转换过程中,将导致仅有一个配位N原子保留一个质子,这与实验结果一致。采用键级削弱百分数概念,表征配位过程的二个配位N原子上保留程度,解释了Tc(Ⅴ)O核、Tc(Ⅴ)≡N核N2S2类配合物两个N-H键上质子保留程度不同的原因,为今后设计不同价态锝配合物结构提供理论依据。
The modified CNDO / 2 method was used to simulate the transition of the valence state of Tc (Ⅴ) O complex in the brain of BAT. It was found that when the N2S2 ligand is coordinated with the Tc (Ⅴ) O nucleus, coordination complex X . Due to the preferential resolution of X ions in solution, a +1 valence symmetric 99Tcm complex exists instantaneously and, in turn, it automatically transforms to a relatively stable 0-valent asymmetric 99Tcm complex which will result in only the One coordination N atom retains one proton, which is consistent with the experimental results. The concept of bond-level weakening percentage was used to characterize the degree of retention of two coordination N atoms in the coordination process. The Tc (Ⅴ) O nuclei, Tc (Ⅴ) ≡ N nuclei N2S2 complexes, two protons on N-H bonds The reasons for the different degrees of retention for the future design of different valence state technetium complexes provide a theoretical basis.