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Weak intermolecular CH···N hydrogen bonding: determination of 13CH–15N hydrogen-bond mediated J couplings by solid-state NMR spectroscopy and first-principles calculations

Abstract:

Weak hydrogen bonds are increasingly hypothesized to play key roles in a wide range of chemistry from catalysis to gelation to polymer structure. Here, 15N/13C spin-echo magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) experiments are applied to “view” intermolecular CH···N hydrogen bonding in two selectively labeled organic compounds, 4-[15N] cyano-4′-[13C2] ethynylbiphenyl (1) and [15N3,13C6]-2,4,6-triethynyl-1,3,5-triazine (2). The synthesis of 2-15N3,13C6 is reporte...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jpca.9b10726

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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
St Edmund Hall
Role:
Author
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Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Physical Chemistry A Journal website
Volume:
124
Issue:
3
Pages:
560–572
Publication date:
2019-12-27
Acceptance date:
2019-12-27
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
Source identifiers:
1080740
Language:
English
Keywords:
Pubs id:
pubs:1080740
UUID:
uuid:42a553aa-f0d1-41b7-bdf9-be2d29adefef
Local pid:
pubs:1080740
Deposit date:
2020-01-02

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