Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars
Glyphosate (GP) is a broad-spectrum systemic herbicide which is used for killing a wide variety of harmful plants. Several recent studies indicate possible adverse health effects on humans. This work is focused on detection and adsorption studies of GP and its metabolite aminomethylphosphonic acid (...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Pontificia Universidad Javeriana
2021-05-01
|
| Series: | Universitas Scientiarum |
| Subjects: | |
| Online Access: | https://revistas.javeriana.edu.co/index.php/scientarium/article/view/29294 |
| _version_ | 1798028129827028992 |
|---|---|
| author | John Castillo Ciro Rozo Kaiyu Wu Tomas Rindzevicius Anja Boisen |
| author_facet | John Castillo Ciro Rozo Kaiyu Wu Tomas Rindzevicius Anja Boisen |
| author_sort | John Castillo |
| collection | DOAJ |
| description | Glyphosate (GP) is a broad-spectrum systemic herbicide which is used for killing a wide variety of harmful plants. Several recent studies indicate possible adverse health effects on humans. This work is focused on detection and adsorption studies of GP and its metabolite aminomethylphosphonic acid (AMPA) on silver-capped silicon nanopillars using surface-enhanced Raman spectroscopy (SERS). Density Functional Theory with the B3LYP functional was employed for the geometry optimization of ground state geometries and simulation of Raman and SERS spectra of the GP and AMPA. The theoretically calculated and experimentally observed vibrations of GP and AMPA free and attached to the Ag surface exhibited different Raman spectra revealing chemical interactions between the analysed molecules and the metal surface. DFT studies confirmed that the main Ag-GP interaction is with the oxygen from carboxylic and phosphate groups, and
for AMPA the main interaction is via a strong interaction between nitrogen from NH with the metal surface. In order to study the binding behavior, adsorption isotherm analysis between GP and AMPA on silver-capped silicon nanopillars (AgNPs) were performed. Finally, the obtained isotherms for GP and AMPA followed a negative cooperative binding mechanism. |
| first_indexed | 2024-04-11T19:02:49Z |
| format | Article |
| id | doaj.art-5d2097c885ae4ff0844482ea8ff4487e |
| institution | Directory Open Access Journal |
| issn | 0122-7483 2027-1352 |
| language | English |
| last_indexed | 2024-04-11T19:02:49Z |
| publishDate | 2021-05-01 |
| publisher | Pontificia Universidad Javeriana |
| record_format | Article |
| series | Universitas Scientiarum |
| spelling | doaj.art-5d2097c885ae4ff0844482ea8ff4487e2022-12-22T04:07:54ZengPontificia Universidad JaverianaUniversitas Scientiarum0122-74832027-13522021-05-01261516610.11144/Javeriana.SC26-1.srsaSurface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon NanopillarsJohn Castillo0Ciro Rozo1Kaiyu Wu2Tomas Rindzevicius3Anja Boisen4Grupo de Investigación en Bioquímica y Microbiología GIBIM, Universidad Industrial de Santander, Bucaramanga, Colombia. Laboratorio de Espectroscopia Atómica y Molecular LEAM, Universidad Industrial de Santander, Bucaramanga, Colombia.Grupo de Investigaciones Ambientales para el Desarrollo Sostenible, Facultad de Química Ambiental, Universidad Santo Tomas, Floridablanca, Colombia.Department of Health Technology, Technical University of Denmark, Lyngby, Denmark.Department of Health Technology, Technical University of Denmark, Lyngby, Denmark.Department of Health Technology, Technical University of Denmark, Lyngby, Denmark.Glyphosate (GP) is a broad-spectrum systemic herbicide which is used for killing a wide variety of harmful plants. Several recent studies indicate possible adverse health effects on humans. This work is focused on detection and adsorption studies of GP and its metabolite aminomethylphosphonic acid (AMPA) on silver-capped silicon nanopillars using surface-enhanced Raman spectroscopy (SERS). Density Functional Theory with the B3LYP functional was employed for the geometry optimization of ground state geometries and simulation of Raman and SERS spectra of the GP and AMPA. The theoretically calculated and experimentally observed vibrations of GP and AMPA free and attached to the Ag surface exhibited different Raman spectra revealing chemical interactions between the analysed molecules and the metal surface. DFT studies confirmed that the main Ag-GP interaction is with the oxygen from carboxylic and phosphate groups, and for AMPA the main interaction is via a strong interaction between nitrogen from NH with the metal surface. In order to study the binding behavior, adsorption isotherm analysis between GP and AMPA on silver-capped silicon nanopillars (AgNPs) were performed. Finally, the obtained isotherms for GP and AMPA followed a negative cooperative binding mechanism.https://revistas.javeriana.edu.co/index.php/scientarium/article/view/29294glyphosate;ampa;silver nanopillars;adsorption;dft. |
| spellingShingle | John Castillo Ciro Rozo Kaiyu Wu Tomas Rindzevicius Anja Boisen Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars Universitas Scientiarum glyphosate; ampa; silver nanopillars; adsorption; dft. |
| title | Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars |
| title_full | Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars |
| title_fullStr | Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars |
| title_full_unstemmed | Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars |
| title_short | Surface-enhanced Raman Spectroscopy and Density Functional Theory Study of Glyphosate and Aminomethylphosphonic acid Using Silver Capped Silicon Nanopillars |
| title_sort | surface enhanced raman spectroscopy and density functional theory study of glyphosate and aminomethylphosphonic acid using silver capped silicon nanopillars |
| topic | glyphosate; ampa; silver nanopillars; adsorption; dft. |
| url | https://revistas.javeriana.edu.co/index.php/scientarium/article/view/29294 |
| work_keys_str_mv | AT johncastillo surfaceenhancedramanspectroscopyanddensityfunctionaltheorystudyofglyphosateandaminomethylphosphonicacidusingsilvercappedsiliconnanopillars AT cirorozo surfaceenhancedramanspectroscopyanddensityfunctionaltheorystudyofglyphosateandaminomethylphosphonicacidusingsilvercappedsiliconnanopillars AT kaiyuwu surfaceenhancedramanspectroscopyanddensityfunctionaltheorystudyofglyphosateandaminomethylphosphonicacidusingsilvercappedsiliconnanopillars AT tomasrindzevicius surfaceenhancedramanspectroscopyanddensityfunctionaltheorystudyofglyphosateandaminomethylphosphonicacidusingsilvercappedsiliconnanopillars AT anjaboisen surfaceenhancedramanspectroscopyanddensityfunctionaltheorystudyofglyphosateandaminomethylphosphonicacidusingsilvercappedsiliconnanopillars |