A Graphical Tool for the Prediction of Vicinal Proton-Proton 3JHH Coupling Constants

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Title: A Graphical Tool for the Prediction of Vicinal Proton-Proton 3JHH Coupling Constants
Authors: Navarro-Vazquez, A.; Cobas, J. C.; Sardina, F. J.; Casanueva, J.; Diez, E.
Date: 2004/08/04
Reference: J. Chem. Inf. Comput. Sci, 2004, 44(5); 1680-1685
DOI: http://dx.doi.org/10.1021/ci049913t

 

The easy to use and free available graphical tool MestRe-J, developed for Win-32 platforms, calculates the vicinal proton-proton coupling constants 3JHH from the torsion angle between the coupled protons for the two kinds of generalized Karplus equations developed by Altona’s group as well as for equations from other authors. Besides the classical Haasnoot-de Leeuw-Altona equations, including individual substituent effects that depend on their relative Huggins’s electronegativities , the program incorporates the more recent and precise Díez-Altona-Donders equations. The substituent effects in these equations, that include effects of interactions between substituents, depend on substituent parameters optimized from the 3JHH couplings to methyl groups. Weighted time-averaged couplings can be calculated. The equations for 3JHH can be solved to provide the torsion angles.

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