Solid-liquid-liquid extraction as an approach to the sensitive detection of a hydrophobic pollutant through surface-enhanced Raman spectroscopy

Insights into thiram fungicide: A comparative study of solution and solid phases through Raman, DCDR, and SERS measurements and DFT simulations

“…The findings of our calculations can be compared to the recent studies conducted by Oliviera et al 18 and Ivanov et al 19 However, it should be noted that these studies primarily focused on the interaction between degraded thiram molecules and silver atoms/surfaces. Both papers do present DFT simulated Raman spectra for the intact thiram molecule, but the specific conformation used is not mentioned.…”

“…Thiram may adsorb to Ag through weak interaction when only thiocarbonyl groups are coordinated to the surface and the molecule does not undergo degradation, similar to the case of ziram absorbed on Au surfaces. 21 This is supported by the notable downshift in modes 29 and 30 related to the ν(C=S) vibration and changes in other modes (16)(17)(18)(19) associated with the vibrations of the C=S group in the lowwavenumber region (Figure 10 and Table 3). The favored tgt/tdt conformation of thiram remains unchanged, as the ν(S-S) vibration does not shift in wavenumber.…”

“…Recent studies supported this hypothesis, showing that simulated SERS spectra of dimethyldithiocarbamate ions bound to silver are highly similar to the spectra of thiram. 18,19 Even the band at 560 cm À1 (corresponding to ν(S-S) in undegraded thiram molecule) is still present but corresponds to ν(S-C-S) and δ (CH 3 -N-CH 3 ) vibrations of dimethyldithiocarbamate anion.…”

“…These studies have been focused on the selection and manufacture of the most suitable substrate in the form of a solid surface or colloid. However, there have been fewer studies conducted on the SERS or normal Raman spectrum measurement of thiram itself and the assignment of its spectral bands 18–21 . There are significant differences between the solid‐phase Raman spectra and SERS spectra of thiram, which might be attributed to various individual aspects.…”

“…However, there have been fewer studies conducted on the SERS or normal Raman spectrum measurement of thiram itself and the assignment of its spectral bands. [18][19][20][21] There are significant differences between the solid-phase Raman spectra and SERS spectra of thiram, which might be attributed to various individual aspects. For instance, the Raman signal from crystalline powder may be influenced by packing or conformational polymorphism or even by different crystal grain sizes.…”