Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations

2016 ◽  
Vol 120 (32) ◽  
pp. 18275-18280 ◽  
Author(s):  
Vít Novák ◽  
Marcela Dendisová ◽  
Pavel Matějka ◽  
Petr Bouř
Keyword(s):  
Raman Scattering ◽  
Density Functional ◽  
Surface Enhanced Raman Scattering ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering ◽  
Density Functional Computations

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.

Sign in / Sign up

Export Citation Format

Share Document