Gas-phase conformations of synthetic polymers

Poly(ethylene glycol), poly(propylene glycol), and poly(tetramethylene glycol)

Jennifer Gidden, Thomas Wyttenbach, Anthony T. Jackson, James Scrivens, Michael T. Bowers

Research output: Contribution to journalArticleResearchpeer-review

121 Citations (Scopus)

Abstract

Effects of chain flexibility and cationizing agent on the gas-phase conformations of a series of polyethers were studied. Collision cross- sections of poly(propylene glycol) (PPG) and poly(tetramethylene glycol) (PTMEG) oligomers (from the 5-mer to 14-mer) cationized by sodium were measured using ion mobility methods and compared to earlier work on sodiated poly(ethylene glycol) (PEG). Molecular mechanics/dynamics calculations show that all three polyethers form a ring of oxygen atoms around Na+, coordinating additional oxygens to the cation from above and/or below this ring. However, the number and arrangement of these oxygens are system dependent. Up to 8 oxygens in PEG coordinate Na+, but that number drops to 7 for PPG and 6 for PTMEG. The difference is attributed to changes in the structural details of the ring as well as the position of the Na+ ion in that ring. Molecular mechanics/dynamics calculations were also used to investigate the structures of neutral PPG and PTMEG oligomers. In these cases, the oligomers are relatively compact below 200 K but they suddenly unfold into more extended structures between 200 and 300 K.

Original languageEnglish
Pages (from-to)4692-4699
Number of pages8
JournalJournal of the American Chemical Society
Volume122
Issue number19
DOIs
Publication statusPublished - 17 May 2000

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Propylene Glycol
Glycols
Ethylene Glycol
Polyethylene glycols
Propylene
Conformations
Polymers
Gases
Oligomers
Oxygen
Molecular mechanics
Polyethers
Molecular Dynamics Simulation
Mechanics
Ions
Cations
Sodium
Ethylene glycol
Atoms
Positive ions

Cite this

Gidden, Jennifer ; Wyttenbach, Thomas ; Jackson, Anthony T. ; Scrivens, James ; Bowers, Michael T. / Gas-phase conformations of synthetic polymers : Poly(ethylene glycol), poly(propylene glycol), and poly(tetramethylene glycol). In: Journal of the American Chemical Society. 2000 ; Vol. 122, No. 19. pp. 4692-4699.
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Gas-phase conformations of synthetic polymers : Poly(ethylene glycol), poly(propylene glycol), and poly(tetramethylene glycol). / Gidden, Jennifer; Wyttenbach, Thomas; Jackson, Anthony T.; Scrivens, James ; Bowers, Michael T.

In: Journal of the American Chemical Society, Vol. 122, No. 19, 17.05.2000, p. 4692-4699.

Research output: Contribution to journalArticleResearchpeer-review

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