Solvent effects on glyphosate deprotonation: DFT theoretical studies
- Autores
- Albesa, Alberto Gustavo; Farías Hermosilla, María Estefanía
- Año de publicación
- 2023
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- To better understand the molecular structures of glyphosate in different solvents, we have studied several possible conformations, and their relative abundances, of glyphosate and its deprotonated forms, in acetone, acetonitrile, DMSO, water, ethanol, carbon tetrachloride, dichloromethane and gas phase. We have also studied NMR and IR spectra of these species in these solvents. We found that the first protonation of glyphosate in water corresponds to the protonation on the amino group, the second protonation in the phosphonate group, the third protonation in the carboxylic group, and that when the molecule has a neutral charge, the most stable form is the zwitterionic specie with the protonated amino group and the phosphonate group.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Química
Glyphosate
DFT calculations
Conformes
Solvent effects
NMR - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/153650
Ver los metadatos del registro completo
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Solvent effects on glyphosate deprotonation: DFT theoretical studiesAlbesa, Alberto GustavoFarías Hermosilla, María EstefaníaQuímicaGlyphosateDFT calculationsConformesSolvent effectsNMRTo better understand the molecular structures of glyphosate in different solvents, we have studied several possible conformations, and their relative abundances, of glyphosate and its deprotonated forms, in acetone, acetonitrile, DMSO, water, ethanol, carbon tetrachloride, dichloromethane and gas phase. We have also studied NMR and IR spectra of these species in these solvents. We found that the first protonation of glyphosate in water corresponds to the protonation on the amino group, the second protonation in the phosphonate group, the third protonation in the carboxylic group, and that when the molecule has a neutral charge, the most stable form is the zwitterionic specie with the protonated amino group and the phosphonate group.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/153650enginfo:eu-repo/semantics/altIdentifier/issn/2667-0224info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chphi.2022.100140info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:39:44Zoai:sedici.unlp.edu.ar:10915/153650Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:39:44.912SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| title |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| spellingShingle |
Solvent effects on glyphosate deprotonation: DFT theoretical studies Albesa, Alberto Gustavo Química Glyphosate DFT calculations Conformes Solvent effects NMR |
| title_short |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| title_full |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| title_fullStr |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| title_full_unstemmed |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| title_sort |
Solvent effects on glyphosate deprotonation: DFT theoretical studies |
| dc.creator.none.fl_str_mv |
Albesa, Alberto Gustavo Farías Hermosilla, María Estefanía |
| author |
Albesa, Alberto Gustavo |
| author_facet |
Albesa, Alberto Gustavo Farías Hermosilla, María Estefanía |
| author_role |
author |
| author2 |
Farías Hermosilla, María Estefanía |
| author2_role |
author |
| dc.subject.none.fl_str_mv |
Química Glyphosate DFT calculations Conformes Solvent effects NMR |
| topic |
Química Glyphosate DFT calculations Conformes Solvent effects NMR |
| dc.description.none.fl_txt_mv |
To better understand the molecular structures of glyphosate in different solvents, we have studied several possible conformations, and their relative abundances, of glyphosate and its deprotonated forms, in acetone, acetonitrile, DMSO, water, ethanol, carbon tetrachloride, dichloromethane and gas phase. We have also studied NMR and IR spectra of these species in these solvents. We found that the first protonation of glyphosate in water corresponds to the protonation on the amino group, the second protonation in the phosphonate group, the third protonation in the carboxylic group, and that when the molecule has a neutral charge, the most stable form is the zwitterionic specie with the protonated amino group and the phosphonate group. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
To better understand the molecular structures of glyphosate in different solvents, we have studied several possible conformations, and their relative abundances, of glyphosate and its deprotonated forms, in acetone, acetonitrile, DMSO, water, ethanol, carbon tetrachloride, dichloromethane and gas phase. We have also studied NMR and IR spectra of these species in these solvents. We found that the first protonation of glyphosate in water corresponds to the protonation on the amino group, the second protonation in the phosphonate group, the third protonation in the carboxylic group, and that when the molecule has a neutral charge, the most stable form is the zwitterionic specie with the protonated amino group and the phosphonate group. |
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2023 |
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2023 |
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eng |
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