Premium
Verification of the correlation between geometric parameters of molecules and the parameters of their 1 H NMR spectra
Author(s) -
Vorontsova L. G.,
Bochkov A. F.
Publication year - 1975
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270070704
Subject(s) - vicinal , dihedral angle , chemistry , coupling constant , molecule , bond length , chemical shift , molecular geometry , nmr spectra database , spectral line , j coupling , crystallography , spin (aerodynamics) , hydrogen bond , computational chemistry , nuclear magnetic resonance spectroscopy , physics , stereochemistry , thermodynamics , quantum mechanics , organic chemistry
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.