Redox-induced configuration conversion for thioacetamide dimer can function as a molecular switch
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Updated: Jun 14, 2026

Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
Haiying Liu1, Xiaohua Chen, Yuxiang Bu
1The Center for Modeling & Simulation Chemistry, Institute of Theoretical Chemistry, Shandong University, Jinan 250100, People's Republic of China.
Abstract:
The electronic switching properties of thioacetamide dimer (TAD) were investigated using the nonequilibrium Green's function method combined with density functional theory for design of a novel molecular switch. The H-bonded TAD can be converted upon hole-trapping to a three-electron (3e)-bonded configuration with a S [symbol: see text] S linkage which could provide a more favorable channel for charge transfer than the before. The redox-induced configuration conversion between the H-bonded and the 3e-bonded TADs could govern the charge migration through the molecular junction with a considerable difference in conduction currents. The calculated I-V characteristic curves of two configurations exhibit a switching behavior with an On-Off ratio in a range of about 4.3-7.6 within the applied voltages. Clearly, this hypothetical scheme provides a potential way to explore the novel conformation-dependent molecular switch.
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