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

✍ Scribed by Shun-ichi Kawahara; Chojiro Kojima; Kazunari Taira; Tadafumi Uchimaru

Publisher
John Wiley and Sons
Year
2003
Tongue
German
Weight
150 KB
Volume
86
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

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.

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