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 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-(HO)-O-.../N type or O-(HN)-N-... type H-bonded complexes, but not in O-(HO)-O-... type H-bonded complexes.