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Quadruple hydrogen bonds of ureido-pyrimidinone moieties investigated in the solid state by H-1 double-quantum MAS NMR spectroscopy

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons48720

Schnell,  Ingo
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48254

Langer,  B.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48786

Spiess,  Hans Wolfgang
MPI for Polymer Research, Max Planck Society;

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Citation

Schnell, I., Langer, B., Söntjens, S. H. M., Sijbesma, R. P., van Genderen, M. H. P., & Spiess, H. W. (2002). Quadruple hydrogen bonds of ureido-pyrimidinone moieties investigated in the solid state by H-1 double-quantum MAS NMR spectroscopy. Physical Chemistry Chemical Physics, 4(15), 3750-3758.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-66E4-7
Abstract
The structure of the quadruple hydrogen bond formed by ureido- pyrimidinone moieties is investigated in dimerised model compounds, as well as in a supramolecular polymer, by solid- state H-1 double-quantum (DQ) NMR spectroscopy under fast magic-angle spinning (MAS). This NMR method combines the sensitivity of H-1 NMR chemical shifts to the strengths of hydrogen bonds with quantitative information about dipole dipole couplings between pairs of protons. Thus, two- dimensional H-1 DQ MAS spectra provide particularly detailed insight into the arrangement of hydrogen bonds and allow proton proton distances to be measured. For the supramolecular polymer, a thermally induced irreversible tautomeric rearrangement of the hydrogen-bonded moieties is elucidated in the bulk material. This process is associated with an Arrhenius activation energy of (145 +/- 15) kJ mol(-1), which can be rationalised in terms of hydrogen-bond dissociation and the reorientation of the supramolecular polymer chain.