Deng Qian Jun, Chen Min, Chen Dong Chu, Long Hang Yu, Chen Chang Ai
School of Material Science and Energy Engineering, Foshan University, Foshan 528000, Guangdong, People's Republic of China.
Acta Crystallogr C Struct Chem. 2020 Jul 1;76(Pt 7):655-662. doi: 10.1107/S2053229620006701. Epub 2020 Jun 5.
Methanol- and temperature-induced dissolution-recrystallization structural transformation (DRST) was observed among two novel Cu 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 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-κN,O)bis(thiocyanato-κN)copper(II), [Cu(NCS)(CHNO)], Cu1, to di-μ-methanolato-κO:O-bis[(8-methoxyquinoline-κN,O)(thiocyanato-κN)copper(II)], [Cu(CHO)(NCS)(CHNO)], Cu2, viz. [Cu(SCN)(L)] (Cu1) → [Cu(L)] → [Cu(L)]/L → [Cu(CHO)(NCS)(L)] (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.
在两种新型铜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、质谱和密度泛函理论（DFT）理论计算相结合，用于描述单核铜配合物在60°C的甲醇中发生断裂并重新组合形成双核铜（II）配合物的过程。结合时间分辨高分辨率电喷雾质谱，我们提出了双（8-甲氧基喹啉-κN,O）双（硫氰酸根-κN）铜（II），[Cu(NCS)(CHNO)]，即Cu1，转化为二-μ-甲醇根-κO:O-双[(8-甲氧基喹啉-κN,O)(硫氰酸根-κN)铜（II）]，[Cu(CHO)(NCS)(CHNO)]，即Cu2的可能机制，即[Cu(SCN)(L)]（Cu1）→[Cu(L)]→[Cu(L)]/L→[Cu(CHO)(NCS)(L)]（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。
