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Verification of the correlation between geometric parameters of molecules and the parameters of their 1H NMR spectra

✍ Scribed by L. G. Vorontsova; A. F. Bochkov

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
139 KB
Volume
7
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The dihedral and bond direction angles between all pairs of vicinal protons of the arabinofuranose residue were calculated from the coordinatees of the hydrogen atoms found by an X‐ray study of 3‐O‐acetyl‐β‐L‐arabinofuranose 1,2,5‐orthobenzoate. The values found were compared with those calculated with the help of correlation equations previously proposed by Karplus and recently by the authors, linking the values of those angles with the spin‐spin coupling constants of vicinal protons [^3^J(H,H′)]. It has been found that the best agreement between the angles found crystallographically and calculated from the ^1^H NMR data can be achieved using the equation which includes bond direction angles and the sum of the chemical shifts of the protons involved.

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