DFT study of hydrazone-based molecular switches: the effect of different stators on the on/off state distribution

摘要

Hydrazones are popular building blocks in the development of functional materials because of their simple structure, straightforward synthesis, hydrolytic stability and tunable properties. Although a significant body of experimental information has been accumulated on the hydrazone-based rotary switches, mechanistic studies are still scarce. The effect of different stator units (phenyl-, naphthyl- and quinolinyl) on the on/off state distribution is studied in details at various computational levels in order to select a reliable computational level for a further computational study of the switching mechanism and rotary action of these systems.