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, its deprotonated forms, acetone, acetonitrile, DMSO, water, ethanol, carbon tetrachloride, dichloromethane gas phase. We also NMR IR spectra these species solvents. found that first protonation water corresponds to on amino group, second phosphonate third carboxylic when molecule has a neutral charge, most stable form is zwitterionic specie with protonated group group.