IR, Raman and SERS spectral analysis and DFT calculations on the Herbicide O,S-Dimethyl phosphoramidothioate, metamidophos

Dispersive and FT-Raman spectroscopic methods in food analysis

“…Amide I at 1640 cm À1 , amide III at 1210-1300 cm À1 , a tyrosine doublet at 830 and 855 cm À1 , bands for disulphide bridges at 510, 525 and 540 cm À1 , and some several bands corresponding to tryptophan amino acid residues at 1361 cm À1 were used as conformation sensitive bands for the molecules of interest. 114 Deoxynivalenol (DON) is one of the major secondary metabolites of the Fusarium genus and found predominantly in grains such as wheat, barley and corn. 112 Bonora et al, investigated the Raman spectra of atrazine, prometryn and simetryn herbicides in solid form and in polar and apolar solvents.…”

“…IR, Raman and SERS spectra were collected and compared with density functional theory (DFT) calculations. 114 Deoxynivalenol (DON) is one of the major secondary metabolites of the Fusarium genus and found predominantly in grains such as wheat, barley and corn. 115 The presence of DON degrades the quality of grain and has toxic effects on human health.…”

Energetic stabilities of thiolated pyrimidines on gold nanoparticles investigated by Raman spectroscopy and density functional theory calculations

“…Adsorption and Raman spectra of 2TC, 2TU, 4TU, and 6M2TU 2TC on Au 6 24.62 2TU on Au 6 14.83 4TU on Au 6 16.18 6M2TU on Au 6 15.33 intensities for 2TC. Although not shown here, the AuNP diameters employed were measured as 15-20 nm.…”

“…Density functional theory (DFT) calculations have been used to predict the energetic stabilities of self-assembled layers on metal nanoparticle surfaces [3][4][5]. Quantum mechanical calculations may yield the most stable configurations of the adsorbates on metal atom clusters that can be employed to compare the experimental results including those obtained using vibrational spectroscopic tools such as Raman spectroscopy [6,7]. Recently, conformations of 2-thiouracil in the aqueous solution and its adsorption behavior on the gold substrates was explored using DFT calculations and experimental methods [8].…”

Using Molecular Electrostatic Potentials and Frontier Orbitals for the Surface-Enhanced Raman Interpretation of Fluoxetine

“…23 This protocol has proven its reliability on several occasions. [24][25][26] It is the aim of the present work to record a SERS spectrum of fluoxetine and to interpret it on the basis of changes of the Raman spectrum as well as by studying the information of the molecular electrostatic potential (MEP) maps and the frontier orbitals (HOMO and LUMO) on the mechanisms proposed to explain the main contributions to the overall SERS. 27…”