Thermotropic luminescent clustomesogen showing a nematic phase: a combination of experimental and molecular simulation studies.

Octahedral Mo6 nanoclusters are functionalized with two organic ligands containing cyanobiphenyl (CB) units, giving luminescent hybrid liquid crystals (LC). Although the mesogenic density around the bulky inorganic core is constant, the two hybrids show different LC properties. Interestingly, one of them shows a nematic phase, which is particularly rare for this kind of supermolecular system. This surprising result is explained by using large-scale molecular dynamic simulations.