For designing single-molecule devices that have both conjugation systems and structural flexibility, a hyperconjugated molecule with a σ-π bond interaction is considered an ideal candidate. In the investigation of conductance at the single-molecule level, since few hyperconjugation systems have been involved, the strategy of building hyperconjugation systems and the mechanism of electron transport within this system remain unexplored. Based on the skipped-conjugated structure, we present a rational approach to construct a hyperconjugation molecule using a hydroxyl group, which serves as a bridge to interact with the conjugated fragments. The measurement of single-molecule conductance reveals a two-fold conductance enhancement of the hyperconjugation system having the 'bridging' hydroxyl group compared to hydroxyl-free derivatives. Theoretical studies demonstrate that the hydroxyl group in the hyperconjugation system connects the LUMO of the two conjugated fragments and opens a through-space channel for electron transport to enhance the conductance.
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http://dx.doi.org/10.3390/molecules29112440 | DOI Listing |
J Hazard Mater
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Key Laboratory of Eco-Environments in Three Gorges Reservoir Region, Ministry of Education, College of Environment and Ecology, Chongqing University, Chongqing 400045, PR China.
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View Article and Find Full Text PDFSci Total Environ
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Institute of Aquatic Science and Technology, National Kaohsiung University of Science and Technology, Kaohsiung City 81157, Taiwan; Department of Marine Environmental Engineering, National Kaohsiung University of Science and Technology, Kaohsiung City 81157, Taiwan. Electronic address:
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View Article and Find Full Text PDFJ Mol Graph Model
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Department of Chemistry, Faculty of Science and Technology, Muban ChomBueng Rajabhat University, Chom Bueng, Ratchaburi, 70150, Thailand. Electronic address:
Retinol, α-tocopherol and phylloquinone (vitamins A, E, and K) are presented in high concentrations within the chloroplast and leaves of most plants. They are fat-soluble vitamins and absorb similarly to other dietary lipids. Because the molecular mechanism of retinol, α-tocopherol, and phylloquinone absorption is still unknown, this work aims to investigate the distribution of these vitamins at the water/membrane interface using molecular dynamics (MD) simulations.
View Article and Find Full Text PDFCarbohydr Res
December 2024
Beijing Institute of Radiation Medicine, Beijing, 100850, China; Shandong University of Traditional Chinese Medicine, Jinan, 250355, China. Electronic address:
A heptasaccharide was isolated from an active fraction of Trillium tschonoskii using HILIC and high-temperature PGC chromatography methods. UHPLC-Q/TOF-MS analysis gave this oligosaccharide a degree of polymerization (DP) of 7 and MS/MS showed that it has a six-carbon aldehyde glucan structure with the possible chain 1 → 4 connected. The structure was determined by series 1D and 2D NMR in two solvents DO and DMSO‑d.
View Article and Find Full Text PDFInt J Pharm
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Pharmacodelivery Group, School of Pharmacy, University College Cork, Cork T12 YN60, Ireland; Department of Haematology and Cancer Research@UCC, Cork University Hospital, University College Cork, Cork T12 XF62, Ireland. Electronic address:
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