Prediction ofanti andgauche vicinal proton-proton coupling constants in carbohydrates: A simple additivity rule for pyranose rings
作者： Cornelis Altona , Cornelis A. G. Haasnoot
关键词: Coupling 、 Vicinal 、 Homogeneity (physics) 、 Computational chemistry 、 Thermodynamics 、 Electronegativity 、 Coupling constant 、 Pyranose 、 Chemistry 、 Molecule 、 Additive function 、 General Materials Science 、 General chemistry
摘要: The effect of the relative orientation and electronegativity substituents on magnitude 3J(aa), 3J(ae) 3J(ee) is well predicated by a simple set additivity constants, valid for pyranose rings in carbohydrates. proposed parameters used to calculate 327 coupling constants [3J(HH)] variety pyranosides related compounds. A comparison with experimental values taken from literature shows that couplings molecules which are conformationally pure underformed can be predicted surprising accuracy. An overall root-mean-square agreement 0.29 Hz attained selected group 305 values. statistical breakdown ΔJ(aa) ΔJ(ae) [ΔJ=J(exp)-J(calc)] along each carbon-carbon bond systems reveals an unexpected degree geometrical homogeneity.
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