Methanol‐ and temperature‐induced dissolution–recrystallization structural transformation (DRST) was observed among two novel Cu^II complexes. This is first time that the combination of X‐ray crystallography, mass spectrometry and density functional theory (DFT) theoretical calculations has been used to describe the fragmentation and recombination of a mononuclear Cu^II complex at 60 °C in methanol to obtain a binuclear copper(II) complex. Combining time‐dependent high‐resolution electrospray mass spectrometry, we propose a possible mechanism for the conversion of bis(8‐methoxyquinoline‐κ²N,O)bis(thiocyanato‐κN)copper(II), [Cu(NCS)₂(C₁₀H₉NO)₂], Cu1, to di‐μ‐methanolato‐κ⁴O:O‐bis[(8‐methoxyquinoline‐κ²N,O)(thiocyanato‐κN)copper(II)], [Cu₂(CH₃O)₂(NCS)₂(C₁₀H₉NO)₂], Cu2, viz. [Cu(SCN)₂(L)₂] (Cu1) → [Cu(L)₂] → [Cu(L)]/L → [Cu₂(CH₃O)₂(NCS)₂(L)₂] (Cu2). We screened the antitumour activities of L (8‐methoxyquinoline), Cu1 and Cu2 and found that the antiproliferative effect of Cu2 on some tumour cells was much greater than that of L and Cu1.

中文翻译：

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跟踪铜（II）配合物的溶解-重结晶结构转变（DRST）：结合晶体学，质谱和DFT研究。

在两种新型的Cu ^II配合物中观察到了甲醇和温度诱导的溶解-重结晶结构转变（DRST）。这是首次将X射线晶体学，质谱法和密度泛函理论（DFT）理论计算相结合来描述单核Cu ^II配合物在60°C下在甲醇中的裂解和重组，从而获得双核铜（二）情结。组合时间依赖性高分辨率电喷雾质谱，我们提出了一种可能的机制为双（8-甲氧基喹啉κ的转化² Ñ，ö）双（氰硫基κ Ñ）铜（II），[铜（NCS）₂（C ₁₀高₉ NO）₂ ]，CU1，与二μ-methanolato-κ ⁴ ø：ö N'-双[（8-甲氧基喹啉κ ² Ñ，ö）（氰硫基κ Ñ）铜（II）]，[铜₂（ CH ₃ O）₂（NCS）₂（C ₁₀ H ₉ NO）₂ ]，Cu ₂，即。[Cu（SCN）₂（L）₂ ]（Cu1）→[Cu（L）₂ ]→[Cu（L）] / L→[Cu ₂（CH ₃ O）₂（NCS）₂（L）₂ ]（Cu2）。我们筛选了L（8-甲氧基喹啉），Cu1和Cu2的抗肿瘤活性，发现Cu2对某些肿瘤细胞的抗增殖作用远大于L和Cu1。