Tracking the dissolution-recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study.

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.