Raman, surface-enhanced Raman scattering and DFT study of para-nitro-aniline

Surface enhanced Raman scattering of melamine on silver substrate: An experimental and DFT study

“…These assignments are also supported by the literature. [10] Moreover, typical peak of free melamine at 676 cm -1 is shifted into 684 cm -1 in experimental SERS melamine spectra ( Figure 2B) due to the interaction of melamine on silver surface. The 1530 (1) 1622 (0.7) 1653 (8) -574 (2) 685 (44) --1000 (6) 1023 (8) 1201 (9) -1488 (27) 1541 (24) 1626 (89) 1666 (17) 1702 (58) …”

“…[2,5,6,8] Several DFT studies on free melamine were also reported. [9,10] However, to the best of our knowledge, theoretical and experimental studies of SERS on melamine analyte have been rare in literature. It gives a potential to detect melamine analyte in ultralow concentration.…”

Carbon supported gold and silver: Application in the gas phase hydrogenation of m -dinitrobenzene

“…This generates a resonance structure with two positive localised charges on the ring where both -NO 2 groups are activated with the formation of m-PDM via nucleophilic attack. A preferential interaction through the -NO 2 function on supported Ag in functionalised nitroarenes has been demonstrated by surface-enhanced Raman scattering (SERS) [90,91]. This results in a resonance structure with a single delocalised positive charge on the ring and only one -NO 2 group is activated, favouring m-NAN production.…”

DFT studies of surface-enhanced Raman spectroscopy of 1,4-benzenedithiol-Au2 complex under the effect of static electric fields

“…[23,24] The ground states geometries of 1,4BDT-Au 2 complex in different external electric fields are optimized by employing density functional level of theory [25] with B3LYP (Beck's three-parameter hybrid method using the Lee-Yang-Parr correlation functional). [26] The 6-311 g+ (d) basis set is used for carbon, sulfur, and hydrogen atoms. [23] The LANL2DZ basis set and the corresponding relativity effective core potentials are used for the Au atoms, the valence electrons, and the internal shells.…”