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Updated: Aug 7, 2026

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
Molecular orbital theory study on surface complex structures of glyphosate on goethite: calculation of vibrational
Lorena Tribe1, Kideok D Kwon, Chad C Trout
1Division of Science, The Pennsylvania State University, Berks Campus, Tulpehocken Road, Reading, Pennsylvania 19610, USA. lut1@psu.edu
Abstract:
Six possible complexes of glyphosate (O-PO(OH)-CH2NH2+CH2CO2H) with an Fe-hydroxide dimer were modeled with hybrid molecular orbital/density functional theory calculations to establish the nature of the bonds of glyphosate on goethite (alpha-FeOOH). Monodentate and bidentate coordination of the phosphonate moiety were considered, using three forms of the glyphosate molecule appropriate for different pH ranges: glyphosate with both phosphonate and amino moieties protonated, glyphosate with unprotonated phosphonates, and glyphosate with both unprotonated phosphonates and no hydrogen ion on the amino group. The calculated infrared vibrational modes were compared to experimental values, finding particularly good agreements with the monodentate complexes in all the pH ranges.
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