Mechanistic study of the collision-induced dissociation of sodium-cationized polylactide oligomers: A joint experimental and theoretical investigation |
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| Authors: | Julien De Winter Vincent Lemaur Philippe Marsal Olivier Coulembier Jérôme Cornil Philippe Dubois Pascal Gerbaux |
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| Affiliation: | 1.Mass Spectrometry Research Group, Centre Interdisciplinaire de spectrumétrie de masse,University of Mons,Mons,Belgium;2.Laboratory for Chemistry of Novel Materials,University of Mons,Mons,Belgium;3.Center of Innovation and Research in Materials and Polymers (CIRMAP), Laboratory of Polymeric and Composite Materials,University of Mons,Mons,Belgium;4.CINaM-CNRS,Université Aix-Marseille 2 and 3,Marseille,France |
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| Abstract: | The low-kinetic energy collision-induced dissociation (CID) behavior of different sodiumcationized polylactide (PLA) oligomers was thoroughly investigated to shed some light on the analytical potentialities of CID experiments in the context of polymer characterization. Indeed, investigation of several end-groups modified PLA reveals that, in addition to the expected end-group specific dissociations, collisionally-excited PLA.Na+ suffer from a backbone cleavage. The so-obtained sodium-bound dimer cations consecutively undergo the loss of a monomeric residue that corresponds to neutral acrylic acid. The experimental observations, performed on a hybrid Q-ToF instrument, were totally corroborated by a theoretical study involving DFT calculations, molecular mechanics, and molecular dynamics calculations. |
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