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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.