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

Chemistry : a European Journal
Hans-Heinrich LimbachGleb S Denisov

Abstract

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.

Citations

Jun 21, 2011·Journal of the American Chemical Society·Stepan B LesnichinHans-Heinrich Limbach
Feb 10, 2016·Journal of Chemical Theory and Computation·Martin DračínskýPaul Hodgkinson
Jun 28, 2011·Biochimica Et Biophysica Acta·Hans-Heinrich LimbachMichael D Toney
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Aug 31, 2007·Magnetic Resonance in Chemistry : MRC·D ReymanJ J Camacho
Dec 29, 2007·Angewandte Chemie·Mariusz PietrzakHans-Heinrich Limbach
Jun 29, 2010·Physical Chemistry Chemical Physics : PCCP·Stepan B LesnichinIlja G Shenderovich
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Oct 21, 2014·The Journal of Physical Chemistry. a·Andrey A GurinovIlya G Shenderovich
Sep 21, 2010·The Journal of Physical Chemistry. a·Peter M TolstoyHans-Heinrich Limbach

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