Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies

Zhang, Cheng, Peng, Hui, Puttick, Simon, Reid, James, Bernardi, Stefano, Searles, Debra J. and Whittaker, Andrew K. (2015) Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies. Macromolecules, 48 10: 3310-3317. doi:10.1021/acs.macromol.5b00641


Author Zhang, Cheng
Peng, Hui
Puttick, Simon
Reid, James
Bernardi, Stefano
Searles, Debra J.
Whittaker, Andrew K.
Title Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies
Journal name Macromolecules   Check publisher's open access policy
ISSN 0024-9297
1520-5835
Publication date 2015-05-26
Year available 2015
Sub-type Article (original research)
DOI 10.1021/acs.macromol.5b00641
Volume 48
Issue 10
Start page 3310
End page 3317
Total pages 8
Place of publication Washington, DC United States
Publisher American Chemical Society
Collection year 2016
Language eng
Formatted abstract
High-resolution NMR measurements and molecular dynamics (MD) simulations have been applied to the study of thermoresponsive copolymers of poly(ethylene glycol) methyl ether methacrylate (OEGMA) and 2,2,2-trifluoroethyl acrylate (TFEA) (poly(OEGMA-co-TFEA)) synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization. The detailed chemical microstructure of poly(OEGMA-co-TFEA) was investigated by means of various high-resolution NMR techniques. The polymer in aqueous solution possesses a lower critical solution temperature (LCST) at which significant changes in conformation are apparent. 1H 2D NOESY spectra were collected at temperatures below and above the LCST and demonstrated closer association of the exterior segments of the OEGMA side chains with the TFEA units above the LCST. MD simulations provided additional information on the changes in conformation and were consistent with the experimental findings. The combination of MD simulations with a detailed experimental study of poly(OEGMA-co-TFEA) in water leads to a clearer understanding of conformation occurring at the phase transition.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

 
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Created: Fri, 19 Jun 2015, 13:13:05 EST by Simon Puttick on behalf of Aust Institute for Bioengineering & Nanotechnology