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• W3183669479 endingPage "120223" @default.
• W3183669479 startingPage "120223" @default.
• W3183669479 abstract "Linuron is a commonly used organic herbicide which is used in plant growth control. Due to its potential health concerns, the characterization and monitoring of linuron have been a subject of several studies. In this work, we employed nuclear magnetic resonance (NMR) and Raman spectroscopic techniques supported with the density functional theory (DFT) to investigate the conformational behavior and electronic aspects of linuron. The selective nuclear Overhauser effect (SelNOE) spectra confirmed that linuron exists predominantly in the anti configuration and is facilitated with a weak intramolecular hydrogen bonding between the acidic amide proton and oxygen of methoxy moiety. Quantum chemical results showed that the corresponding syn form of the molecule is 8.5 kcal/mol less stable. Further, the surface enhanced Raman scattering (SERS) technique using gold nanoparticles (AuNPs) was implemented as a potential spectroscopic protocol for the concentration monitoring of trace linuron. The Raman responses of four vibrational modes, namely CC stretching, CN stretching, N-H rocking and ring deformation, were successfully enhanced with an excellent linear concentration-intensity dependency. The aromatic CC stretching vibration at 1595 cm−1 in the Raman spectra has demonstrated the highest enhancement factor (6.5 × 104) and the lowest limit of detection (10-7 M). The interaction of linuron with the gold nanocluster was simulated by establishing a simple DFT model which predicted that the most pronounced binding with the gold atom takes place at the benzene ring." @default.
• W3183669479 created "2021-08-02" @default.
• W3183669479 creator A5001560354 @default.
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• W3183669479 date "2021-12-01" @default.
• W3183669479 modified "2023-10-10" @default.
• W3183669479 title "Conformational analysis and concentration detection of linuron: Spectroscopic NMR and SERS study" @default.
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• W3183669479 doi "https://doi.org/10.1016/j.saa.2021.120223" @default.
• W3183669479 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34329849" @default.
• W3183669479 hasPublicationYear "2021" @default.
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