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Hoffmann, R. A wiki for the life sciences where authorship matters. Nature Genetics (2008)
 
 
 

NMR parameters and geometries of OHN and ODN hydrogen bonds of pyridine-acid complexes.

In this paper, equations are proposed which relate various NMR parameters of OHN hydrogen-bonded pyridine-acid complexes to their bond valences which are in turn correlated with their hydrogen-bond geometries. As the valence bond model is strictly valid only for weak hydrogen bonds appropriate empirical correction factors are proposed which take into account anharmonic zero-point energy vibrations. The correction factors are different for OHN and ODN hydrogen bonds and depend on whether a double or a single well potential is realized in the strong hydrogen-bond regime. One correction factor was determined from the known experimental structure of a very strong OHN hydrogen bond between pentachlorophenol and 4-methylpyridine, determined by the neutron diffraction method. The remaining correction factors which allow one also to describe H/D isotope effects on the NMR parameters and geometries of OHN hydrogen bond were determined by analysing the NMR parameters of the series of protonated and deuterated pyridine- and collidine-acid complexes. The method may be used in the future to establish hydrogen-bond geometries in biologically relevant functional OHN hydrogen bonds.[1]

References

  1. NMR parameters and geometries of OHN and ODN hydrogen bonds of pyridine-acid complexes. Limbach, H.H., Pietrzak, M., Sharif, S., Tolstoy, P.M., Shenderovich, I.G., Smirnov, S.N., Golubev, N.S., Denisov, G.S. Chemistry (Weinheim an der Bergstrasse, Germany) (2004) [Pubmed]
 
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