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A Graphical Tool for the Prediction of Vicinal Proton−Proton 3JHH Coupling Constants
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Section:Abstract
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 φ 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 Δχ, 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 λ 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 φ.
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History
- Published In Issue September 27, 2004
- Received March 5, 2004
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