Organophosphorus Proton Affinities from AFT-MS and Kinetic Method with Computational Values

After applying the atmospheric flow tube-mass spectrometry approach to ambient vapor detection of phosphonic acids and tributyl phosphate, we observed that few organophosphorus compounds have reported proton affinities in the literature. Phosphonate species that are structurally similar to chemical warfare agent simulants in particular are valuable to characterize, which is why a series of dialkyl alkylphosphonates were the primary subject of our most recent AFT-MS article accepted for publication by the Journal of the American Society for Mass Spectrometry entitled “Interrogating Proton Affinities of Organophosphonate Species Via Atmospheric Flow Tube Mass Spectrometry and Computational Methods.” This was a collaborative effort with Ben Bythell at the University of Missouri-St. Louis, who computed lowest-energy structures and corresponding proton affinities based upon theory for the eight organophosphorus species assessed with the kinetic method, as well.

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