Application In Synthesis of 2,6-Dimethyl-3,5-heptanedione. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2,6-Dimethyl-3,5-heptanedione, is researched, Molecular C9H16O2, CAS is 18362-64-6, about First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer. Author is Sayyar, Zahra; Vakili, Mohammad; Kanaani, Ayoub; Eshghi, Hossein.
In this research, using nonequilibrium green’s function integrated with d. functional theory, we investigate the electronic transport properties of a β-diketone (2,6-dimethyl-3,5-heptanedione) mol. wire induced by hydrogen transfer. The title mol. can be converted between two enol and keto forms. The electronic transmission factors, spatial spreading of mol. projected self-consistent Hamiltonian orbitals, on-off ratio, I-V characteristics, three different adsorption types (hollow, top, and bridge), the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO-LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title mol. (enol → keto), there is a noticeable change in conductivity As a result of this deformation, the conductivity is switched from on state (high conductivity and low resistance) to off state (low conductivity and high resistance).
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Reference:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica