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Conformations in solution of four 2,4,5,7‐tetramethyloctane‐4,5‐dicarboxylates: Molecular mechanics and NMR studies
Author(s) -
Holland Kelvyn A.,
Rae Ian D.,
Weigold Josephine A.
Publication year - 1991
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.1260290202
Subject(s) - chemistry , conformational isomerism , moiety , octane , nmr spectra database , molecule , molecular mechanics , spectral line , nuclear magnetic resonance spectroscopy , succinates , stereochemistry , carbon 13 nmr satellite , proton nmr , computational chemistry , crystallography , fluorine 19 nmr , organic chemistry , physics , astronomy
Potential energy calculations (MM2), low‐temperature 1 H and 13 C NMR spectra and 1 H– 1 H COSY spectra are reported for four octane derivatives, the central portions of which constitute tetrasubstituted succinates. The existence of several conformers differing in stereochemistry in this central moiety is predicted by calculations and observed in low‐temperature NMR. The periphery of each molecule is in an extended configuration, as shown by the existence of long‐range (W‐plan) couplings involving the methyl groups.