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An application of n J ( CH 2 , H ) and 5 J ( OH,H ) long‐range couplings in the conformational analysis of 2‐hydroxybenzyl methyl ether in various solvents. Computational strategies for spectral analysis and determination of association thermodynamic parameters
Author(s) -
Laatikainen Reino
Publication year - 1986
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260240706
Subject(s) - chemistry , solvent , benzene , acetone , spectral line , solvent effects , nuclear magnetic resonance spectroscopy , crystallography , computational chemistry , stereochemistry , organic chemistry , physics , astronomy
1 H NMF spectra of 2‐hydroxy‐ and 2‐methoxy‐benzyl methy1 ethers were measured in various solvents and solvent mixtures. Precise n J ( CH 2 , H ), where n = 4, 5 or 6, and 5 J ( OH,H ) long‐range couplings were applied to the characterization of the conformational behaviour of the systems. Qualitatively, the compounds appear to exist in two Principal conformations: in a closed syn with an internal hydrogen‐bonded form, and/or in an open anti conformation with the CH 2 OR group tilting fairly freely in the benzene plane. The open form is favoured in acetone and dioxane. The computational strategies used in the spectral analysis of the long‐range couplings and in the analysis of the solvent‐solute association equilibria are described.