Mechanistic study of the collision-induced dissociation of sodium-cationized polylactide oligomers: A joint experimental and theoretical investigation | Zendy

Julien De Winter | Zendy; Vincent Lemaur | Zendy; Philippe Marsal | Zendy; Olivier Coulembier | Zendy; Jérôme Cornil | Zendy; Philippe Dúbois | Zendy; Pascal Gerbaux | Zendy

Open Access

Mechanistic study of the collision-induced dissociation of sodium-cationized polylactide oligomers: A joint experimental and theoretical investigation

Author(s) -

Julien De Winter,

Vincent Lemaur,

Philippe Marsal,

Olivier Coulembier,

Jérôme Cornil,

Philippe Dúbois,

Pascal Gerbaux

Publication year - 2010

Publication title -

journal of the american society for mass spectrometry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.961

H-Index - 127

eISSN - 1879-1123

pISSN - 1044-0305

DOI - 10.1016/j.jasms.2010.03.026

Subject(s) - chemistry , dissociation (chemistry) , dimer , collision induced dissociation , monomer , excited state , kinetic energy , sodium , molecular dynamics , polymer , computational chemistry , mass spectrometry , organic chemistry , tandem mass spectrometry , chromatography , atomic physics , physics , quantum mechanics

The low-kinetic energy collision-induced dissociation (CID) behavior of different sodium-cationized 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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