[Ni(dmit)2]− salt with flexible supramolecular cation rotator

[Ni(dmit)2]− salt (dmit2− 2-thioxo-1,3-dithiole-4,5-dithiolate) with flexible supramolecular cation (4-cyanomethylanilinium)(dibenzo[18]crown-6) has been synthesized and investigated its structure, magnetism and rotation. The comparable large steric hindrances limit the rotation of cyanomethyl group to result in no phase transition occurred. Magnetic and potential energy calculations by DFT method were consistent with the magnetic and structure measurements.

Graphical abstract[Ni(dmit)2] − salt (dmit2− = 2-thioxo-1,3-dithiole-4,5-dithiolate) with flexible supramolecular cation (4-cyanomethylanilinium)(dibenzo[18]crown-6) have been synthesized and investigated its structure, magnetism and rotation. The comparable large steric hindrances limit the rotation of cyanomethyl group to result in no phase transition occurred. Magnetic and potential energy calculations by DFT method were consistent with magnetic and structure measurement results.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► [Ni(dmit)2]− salt (dmit−2 = 2-thioxo-1,3-dithiole-4,5-dithiolate) with flexible supramolecular cation (4-cyanomethylanilinium)(dibenzo[18]crown-6). ► Structure at low and room temperature have been measured and no phase transition happened. ► The comparable large steric hindrances calculated by DFT limit the rotation of cyanomethyl group to result in no phase transition occurred. ► Magnetism of the title compound shows antiferromagnetic interaction. ► Anionic interaction has been calculated by charge transfer integral and DFT method.