Vibrational spectra of 1,1,3,3-tetramethyl-2-nitroguanidine and their interpretation with the use of scaling of quantum-chemical force field

Khaikin, L. S.; Grikina, O. E.; Lokshin, B. V.; Dyugaev, K. P.; Astakhov, A. M.

doi:10.1007/s11172-008-0077-9

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“…Clothianidin consists of a chloro-thiazole ring linked by a carbon to a nitroguanidine structure. The strongest Raman peaks were identified and assigned to their corresponding vibrational modes by visualization of the vibrational modes from the DFT calculations and comparison to the corresponding vibrations in similar molecules in the literature, , and the assignments are shown in Table . In general, the scaled DFT frequencies for the vibrational modes are in good agreement with the experimental vibrational frequencies.…”

Section: Resultsmentioning

confidence: 99%

Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid

et al. 2020

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The use of Surface Enhanced Raman Spectroscopy in the development of low cost, portable sensor devices that can be used in the field for nitroguanidine neonicotinoid insecticide detection is appealing. However, a key challenge to achieving this goal is the lack of detailed analysis and vibrational assignment for the most popular neonicotinoids. To make progress towards this goal, this paper presents an analysis of the bulk Raman and SERS spectra of two neonicotinoids, namely clothianidin and imidacloprid. Combined with first principles simulations, this allowed assignment of all Raman spectral modes for both molecules. To our knowledge, this is the first report of SERS analysis and vibrational assignment of Clothianidin and a comprehensive assignment and analysis is provided for imidacloprid. Silver nanostructured surfaces were fabricated for qualitative SERS analysis, which provides the characteristic spectra of the target molecules, and demonstrates the ability of SERS to sense these molecules at concentrations as low as 1 ng/L. These detection limits are significantly lower than reported solid state electrochemical techniques and are on a par with high-end chromatographic-mass spectroscopy laboratory methods. These SERS sensors thus allow for the selective and sensitive detection of neonicotinoids, and provides complementary qualitative and quantitative data for the molecules. Furthermore, this technique can be adapted to portable devices for remote sensing applications. Further work focuses on integrating our device with an electronics platform for truly portable residue detection. File list (2) download file view on ChemRxiv SERS Manuscript_preprint 27-3.pdf (1.59 MiB) download file view on ChemRxiv Supporting Information_SERS.pdf (70.54 KiB)

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Section: Resultsmentioning

confidence: 99%