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Correlations of NHN hydrogen bond energy with geometry and1H NMR chemical shift difference of NH protons for aniline complexes

Tupikina, E. Yu. ; Sigalov, M. ; Shenderovich, I. G. ; Mulloyarova, V. V. ; Denisov, G. S. ; Tolstoy, P. M.


In this computational work, we propose to use the NMR chemical shift difference of NH2 protons for 1:1 complexes formed by aniline and nitrogen-containing proton acceptors for the estimation of the hydrogen bond energy and geometry (N center dot center dot center dot H and N center dot center dot center dot N distances). The proposed correlations could be applied to other aromatic amines as well, ...


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