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Quantifying weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl: a combined computational and experimental investigation of NMR chemical shifts in the solid state.

Abstract:

Weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl, for which single-crystal diffraction structures reveal close CH...O=C and C[triple bond]CH...N[triple bond]C distances, is investigated in a study that combines the experimental determination of 1H, 13C, and 15N chemical shifts by magic-angle spinning (MAS) solid-state NMR with first-principles calculations using plane-wave basis sets. An optimized synthetic route, including the isolation and characterization of intermediates, to...

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Publication status:
Published

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Publisher copy:
10.1021/ja075892i

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Journal:
Journal of the American Chemical Society More from this journal
Volume:
130
Issue:
3
Pages:
945-954
Publication date:
2008-01-01
DOI:
EISSN:
1520-5126
ISSN:
0002-7863
Language:
English
Keywords:
Pubs id:
pubs:178574
UUID:
uuid:f3cb91e4-8d31-41d3-b405-dcade2247f2b
Local pid:
pubs:178574
Source identifiers:
178574
Deposit date:
2012-12-19

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