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Solid-state NMR as a probe of anion binding: molecular dynamics and associations in a [5]polynorbornane bisurea host complexed with terephthalate

Rawal, Aditya, Hook, James M., Robson, Ryan N., Gunzelmann, Daniel, Pfeffer, Frederick M. and O'Dell, Luke A. 2015, Solid-state NMR as a probe of anion binding: molecular dynamics and associations in a [5]polynorbornane bisurea host complexed with terephthalate, Physical chemistry chemical physics, vol. 17, no. 34, pp. 22195-22203, doi: 10.1039/c5cp03628c.

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Title Solid-state NMR as a probe of anion binding: molecular dynamics and associations in a [5]polynorbornane bisurea host complexed with terephthalate
Author(s) Rawal, Aditya
Hook, James M.
Robson, Ryan N.
Gunzelmann, Daniel
Pfeffer, Frederick M.ORCID iD for Pfeffer, Frederick M. orcid.org/0000-0002-5441-6437
O'Dell, Luke A.ORCID iD for O'Dell, Luke A. orcid.org/0000-0002-7760-5417
Journal name Physical chemistry chemical physics
Volume number 17
Issue number 34
Start page 22195
End page 22203
Total pages 9
Publisher Royal Society of Chemistry
Place of publication Cambridge, Eng.
Publication date 2015-09
ISSN 1463-9084
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
METAL-ORGANIC FRAMEWORKS
ROTATIONAL-DYNAMICS
RECOGNITION
BIS
TWEEZERS
SYSTEMS
SPECTROSCOPY
PHENYLENES
RECEPTORS
INCLUSION
Summary A range of solid-state NMR techniques is used to characterise a molecular host:guest complex consisting of a [5]polynorbornane bisurea host binding a terephthalate dianion guest. Detailed information is obtained on the molecular dynamics and associations from the point of view of both the host and guest molecules. The formation of the complex in the solid state is confirmed using (1)H 2D exchange NMR, and the 180° flipping of the (2)H-labelled terephthalate guest and its eventual expulsion from the complex at elevated temperatures are quantified using variable-temperature (2)H spin-echo experiments. Two-dimensional (1)H-(13)C HETCOR spectra obtained under fast magic angle spinning conditions (60 kHz) show a high resolution despite the poor crystallinity of the solid complex, and clearly reveal changes in the rigidity of the host molecule when complexed. Short-range intra- and intermolecular (1)H-(1)H proximities are also detected using 2D SQ-DQ correlation methods, providing insight into the molecular packing in the solid phase.
Language eng
DOI 10.1039/c5cp03628c
Field of Research 030302 Nanochemistry and Supramolecular Chemistry
030606 Structural Chemistry and Spectroscopy
02 Physical Sciences
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2015, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30078169

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