A Theoretical Study of Correlation between Hydrogen-Bond Stability and J-Coupling through a Hydrogen Bond

trans‐Hydrogen‐bond hyperfine splitting via magnetic interaction, which is observed as J‐coupling in NMR experiments, was theoretically studied. trans‐Hydrogen‐bond hyperfine splitting should be closely related to the orbital interaction between the lone‐pair orbital of the H‐bond acceptor and the a...

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Bibliographic Details
Published in:Helvetica chimica acta 2003-10, Vol.86 (10), p.3265-3273
Main Authors: Kawahara, Shun-ichi, Kojima, Chojiro, Taira, Kazunari, Uchimaru, Tadafumi
Format: Article
Language:English
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Summary:trans‐Hydrogen‐bond hyperfine splitting via magnetic interaction, which is observed as J‐coupling in NMR experiments, was theoretically studied. trans‐Hydrogen‐bond hyperfine splitting should be closely related to the orbital interaction between the lone‐pair orbital of the H‐bond acceptor and the antibond orbital of the H‐bond donor. A linear relationship was observed between magnetic interaction hyperfine splitting through a H‐bond and the H‐bond strength. The relationship was dependent on the type of the nucleus forming the H‐bond; linear correlation was observed in NH⋅⋅⋅O/N type or OH⋅⋅⋅N type H‐bonded complexes, but not in OH⋅⋅⋅O type H‐bonded complexes.
ISSN:0018-019X
1522-2675
DOI:10.1002/hlca.200390267