Surface-enhanced Raman spectroscopy studies of organophosphorous model molecules and pesticides

This work reports the analytical application of surface-enhanced Raman spectroscopy (SERS) in the trace analysis of organophosphorous pesticides (trichlorfon and glyphosate) and model organophosphorous compounds (dimethyl methylphosphonate and o -ethyl methylphosphonothioate) bearing different funct...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2012-12, Vol.14 (45), p.15645-15651
Main Authors: Costa, Jean C. S, Ando, Romulo A, Sant'Ana, Antônio C, Corio, Paola
Format: Article
Language:English
Subjects:
Chemistry
Computer simulation
Dimethyl
Exact sciences and technology
General and physical chemistry
Glycine - analogs & derivatives
Glycine - analysis
Glyphosate
Ground state
Models, Molecular
Nanomaterials
Nanostructure
Organophosphorus Compounds - analysis
Particle Size
Pesticides
Quantum Theory
Raman spectroscopy
Silver
Spectrum Analysis, Raman
Surface physical chemistry
Surface Properties
Trichlorfon - analysis
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Summary:This work reports the analytical application of surface-enhanced Raman spectroscopy (SERS) in the trace analysis of organophosphorous pesticides (trichlorfon and glyphosate) and model organophosphorous compounds (dimethyl methylphosphonate and o -ethyl methylphosphonothioate) bearing different functional groups. SERS measurements were carried out using Ag nanocubes with an edge square dimension of ca. 100 nm as substrates. Density functional theory (DFT) with the B3LYP functional was used for the optimization of ground state geometries and simulation of Raman spectra of the organophosphorous compounds and their silver complexes. Adsorption geometries and marker bands were identified for each of the investigated compound. Results indicate the usefulness of SERS methodology for the sensitive analyses of organophosphorous compounds through the use of vibrational spectroscopy. SERS to the trace analysis of organophosphorous pesticides: elucidation of adsorption geometries.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp42496g