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Two-Bond Spin−Spin Coupling across a Hydrogen Bond: X−Y Coupling in the Presence and Absence of the Proton

✍ Scribed by Del Bene, Janet E.

Book ID
127190495
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
23 KB
Volume
108
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES

Predicted signs of reduced two-bond spin
Predicted signs of reduced two-bond spin–spin coupling constants (2hKX–Y) across X—H—Y hydrogen bonds
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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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Probing the proton-transfer coordinate of complexes with FH…P hydrogen bonds using one- and two-bond spin–spin coupling constants
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## Abstract Scalar coupling constants have been computed using the EOM‐CCSD method for equilibrium structures of complexes stabilized by FH…P hydrogen bonds, as well as structures along the proton‐transfer coordinates of these complexes. Variations in the signs and absolute values of ^1^__J__(FH)