Geometric spatial distribution of two protons with cis- or trans-stereochemistry, relative to the corresponding atoms of carbons, on HCC’H’ fragment, are explored in attempt to found accurate and personalized relationships between the vicinal constant coupling (3JHH) – chemical shifts (1H, 13C) – external torsional angles (θHnHn+1). Both, torsional angle (θHnHn+1) and vicinal constant coupling (3JHH) are calculates from the differences in chemical shifts between two protons and two atoms of carbon (I), using the torus mathematical model, or only from the differences in chemical shifts between two atoms or carbons (II). With conic section approach (III) can be calculated torsional angles (θWm) until the calculated vicinal constant coupling is almost equal with recorded one.

Relationships between vicinal constant couplings 3JHH, 1H and 13C-NMR chemical shifts and torsional angles

2019 Spring National Meeting

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