Surface‐enhanced Raman scattering based sensing of trans‐urocanic acid, an epidermal photoreceptor using silver nanoparticles aided by density functional theoretical calculations

2019 ◽  
Author(s):  
Naveen Kumar ◽  
Susy Thomas ◽  
Rekha Rao ◽  
Nandita Maiti ◽  
Rohidas Jagannath. Kshirsagar
Keyword(s):  
Silver Nanoparticles ◽  
Raman Scattering ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Surface Enhanced Raman Scattering ◽  
Urocanic Acid ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

scholarly journals Surface-Enhanced Raman Scattering Detection of Fipronil Pesticide Adsorbed on Silver Nanoparticles

Sensors ◽  
2019 ◽  
Vol 19 (6) ◽  
pp. 1355 ◽  
Author(s):  
Nguyễn Hoàng Ly ◽  
Thi Ha Nguyen ◽  
Ngô Đình Nghi ◽  
Young-Han Kim ◽  
Sang-Woo Joo
Keyword(s):  
Silver Nanoparticles ◽  
Raman Scattering ◽  
Density Functional ◽  
Surface Enhanced Raman Scattering ◽  
Potential Energy Distribution ◽  
Raman Shift ◽  
Sers Spectrum ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

This work presents a surface-enhanced Raman scattering (SERS) and density functional theory (DFT) study of a fipronil adsorbed on colloidal silver nanoparticles (AgNPs). A standard curve was established to quantify fipronil within a range of 0.0001–0.1 ppm (r2 ≥ 0.985), relying on the unique fipronil Raman shift at ~2236 cm−1 adsorbed on AgNPs. DFT calculations suggest that the nitrile moiety (C≡N) binding should be slightly more favorable, by 1.92 kcal/mol, than those of the nitrogen atom of the pyrazole in fipronil and Ag6 atom clusters. The characteristic peaks of the SERS spectrum were identified, and both the calculated vibrational wavenumbers and the Raman intensity pattern were considered. The vibrational spectra of fipronil were obtained from the potential energy distribution (PED) analysis and selective Raman band enhancement.

scholarly journals A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles

Nanomaterials ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 1211 ◽  
Author(s):  
Isabel López-Tocón ◽  
Samuel Valdivia ◽  
Juan Soto ◽  
Juan Carlos Otero ◽  
Francesco Muniz-Miranda ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Raman Scattering ◽  
Active Sites ◽  
Density Functional ◽  
Surface Enhanced Raman Scattering ◽  
Sers Spectrum ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

A Surface-Enhanced Raman Scattering (SERS) spectrum of 4-cyanopyridine (4CNPy) was recorded on silver plasmonic nanoparticles and analyzed by using Density Functional Theory (DFT) calculations. Two simple molecular models of the metal–4CNPy surface complex with a single silver cation or with a neutral dimer (Ag+–4CNPy, Ag2–4CNPy), linked through the two possible interacting sites of 4CNPy (aromatic nitrogen, N, and nitrile group, CN), were considered. The calculated vibrational wavenumbers and intensities of the adsorbate and the isolated species are compared with the experimental Raman and SERS results. The analysis of the DFT predictions and the experimental data indicates that 4CNPy adsorbs preferentially on neutral/charged active sites of the silver nanoparticles through the nitrogen atom of the aromatic ring with a perpendicular orientation.

Metal nanoparticle catalyzed charge rearrangement in selenourea probed by surface-enhanced Raman scattering

RSC Advances ◽  
2016 ◽  
Vol 6 (21) ◽  
pp. 17405-17414 ◽  
Author(s):  
Akshay C. Dhayagude ◽  
Nandita Maiti ◽  
Anil K. Debnath ◽  
Satyawati S. Joshi ◽  
Sudhir Kapoor
Keyword(s):  
Raman Scattering ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Surface Enhanced Raman Scattering ◽  
Metal Nanoparticle ◽  
X Ray ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

The adsorption behavior of selenourea (SeU) on Ag and Au nanoparticles was investigated using the surface-enhanced Raman scattering technique in combination with X-ray photoelectron spectroscopy and density functional theoretical calculations.

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