Solvent effects on glyphosate deprotonation: DFT theoretical studies

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 ph...

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Autores principales: Albesa, Alberto Gustavo, Farías Hermosilla, María Estefanía
Formato: Articulo
Lenguaje:Inglés
Publicado: 2023
Materias:
Química
Glyphosate
DFT calculations
Conformes
Solvent effects
NMR
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/153650
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-153650
record_format dspace
spelling I19-R120-10915-1536502023-05-31T04:06:19Z http://sedici.unlp.edu.ar/handle/10915/153650 issn:2667-0224 Solvent effects on glyphosate deprotonation: DFT theoretical studies Albesa, Alberto Gustavo Farías Hermosilla, María Estefanía 2023 2023-05-30T15:08:31Z en Química Glyphosate DFT calculations Conformes Solvent effects NMR 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 Articulo Articulo http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) application/pdf
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Glyphosate
DFT calculations
Conformes
Solvent effects
NMR
spellingShingle Química
Glyphosate
DFT calculations
Conformes
Solvent effects
NMR
Albesa, Alberto Gustavo
Farías Hermosilla, María Estefanía
Solvent effects on glyphosate deprotonation: DFT theoretical studies
topic_facet Química
Glyphosate
DFT calculations
Conformes
Solvent effects
NMR
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.
format Articulo
Articulo
author Albesa, Alberto Gustavo
Farías Hermosilla, María Estefanía
author_facet Albesa, Alberto Gustavo
Farías Hermosilla, María Estefanía
author_sort Albesa, Alberto Gustavo
title Solvent effects on glyphosate deprotonation: DFT theoretical studies
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
publishDate 2023
url http://sedici.unlp.edu.ar/handle/10915/153650
work_keys_str_mv AT albesaalbertogustavo solventeffectsonglyphosatedeprotonationdfttheoreticalstudies
AT fariashermosillamariaestefania solventeffectsonglyphosatedeprotonationdfttheoreticalstudies
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