锝化学研究 Ⅸ.脑显像剂Tc~(Ⅴ)ON_2S_2类配合物结构稳定性和价态的研究

    • 摘要: 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。

       

      Abstract: STUDY OF TECHNETIUM CHEMISTRY ⅨSTABILITY OF THE STRUCTURE AND VALENCE OF THE BRAIN IMAGINGS BELONGING TO THE ANALOGUES OF 99Tcm(Ⅴ)OBATMeng Zhaoxing Lin Haojing Liu Boli(Department of Chemistry,Beijing Normal University,Beijing 100875)ABSTRACTThe transformation process of valence of the brain imagings belonging to the analogues of Tc(Ⅴ)OBAT is studied with the improved CNDO/2 method. It has been proposed that ion X for coordination balance probably exists after the complexation of N2S2 derivatives with the TcO3+core. Then symmetrical 99Tcmcomplex with one positive charge may be formed due to the prior decomplexation of X in solution. Immediately,it will automatically transform to the unsymmetrical and relatively more stable neutral 99Tcmcomplex.Therefore,the process of transformation results,in the fact that only one coordinating nitrogen atom retains a proton.The concept of decreasing percent of bond order is suggested as an indicator of retention property of the proton linked to the coordinating nitrogen atom in the process of coordination.The essential factor of different retention propery of the protons between two coordinating nitrogen atoms of 99Tcm(Ⅴ)ON2S2 complexes and that of 99Tcm(Ⅴ) complexes is well explained.The results may give some theoretical informations for designing the structure of 99Tcmcomplex with different valences.Key words 99Tcm(Ⅴ) core 99Tcm(Ⅴ)≡N core Decreasing percent of bond order 99Tcmcomplex

       

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