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Predicted NMR Coupling Constants Across Hydrogen Bonds: A Fingerprint for Specifying Hydrogen Bond Type?

✍ Scribed by Del Bene, Janet E.; Perera, S. Ajith; Bartlett, Rodney J.


Book ID
120501753
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
27 KB
Volume
122
Category
Article
ISSN
0002-7863

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## Abstract The reduced two‐bond Fermi‐contact terms and the reduced spin–spin coupling constants ^2h^__K__~X–Y~ across X—H—Y hydrogen bonds for complexes stabilized by C—H—N, N—H—N, O—H—N, F—H—N, C—H—O, O—H—O, F—H—O and C—H—F hydrogen bonds are positive. The NMR Triplet Wavefunction Model (NMRTWM)

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## Abstract Scalar NMR spin–spin coupling constants across hydrogen bonds are fundamental in structural studies and as test grounds for theoretical calculations. Since they are scattered among many articles of different kinds, it seems useful to collect them in the most comprehensive way. Copyright