| Title | Claps | Level | Year | L/Y |
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DFT study of hydrazone-based molecular switches: the effect of different stators on the on/off state distribution
S. Angelova, Vesselina Paskaleva, N. Kochev, L. Antonov
ABSTRACT 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 informa…
ABSTRACT 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. GRAPHICAL ABSTRACT
Published in
Molecular Physics
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1
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3 | 2018 |
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