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Solvation Effects on Glyphosate Protonation and Deprotonation States Evaluated by Mass Spectrometry and Explicit Solvation Simulations by Guilherme Obeid; Gustavo O. Moraes; Tatiana C. Penna; Leonardo A. Schenberg; Lucas C. Ducati; Thiago C. Correra is a Physics and Astronomy article available to read on EtoBox.
What is Solvation Effects on Glyphosate Protonation and Deprotonation States Evaluated by Mass Spectrometry and Explicit Solvation Simulations about?
Glyphosate is a widely used herbicide, and its protonation and deprotonation sites are fundamental to understanding its properties. In this work, the sodiated, protonated, and deprotonated glyphosate were evaluated in the gas phase by infrared multiple photon dissociation spectroscopy to determine the exact nature of these coordination, protonation, and deprotonation states in the gas phase. In this context, Natural Bond Orbital analyses were carried out to unravel interactions that govern glyphosate (de)protonation states in the gas phase. The solvent effect on the protonation/deprotonation equilibria was also investigated by implicit (Solvation Model Based on Density and polarizable continuum models) and explicit solvation models (Monte Carlo and Molecular Dynamics simulations). These results show that glyphosate is protonated in the phosphonate group in the gas phase because of the strong hydrogen bond between the carboxylic oxygen (O7) and the protonated phosphonate group (O8–H19), while the most stable species in water is protonated at the amino group because of the preferential interaction of the NH2+ group and the solvent water molecules. Similarly, deprotonated glyphosate [
Who reads Solvation Effects on Glyphosate Protonation and Deprotonation States Evaluated by Mass Spectrometry and Explicit Solvation Simulations?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Guilherme Obeid; Gustavo O. Moraes; Tatiana C. Penna; Leonardo A. Schenberg; Lucas C. Ducati; Thiago C. Correra
- Publisher
- AIP Publishing
- Published
- 2023
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)