Very early in the history of NMR spectroscopy it was realised that it had an enormous
potential for studying conformations and configurations in organic compounds. After more …

The development of Karplus‐type formulas that relate the NMR coupling constants of
carbohydrates and related ma olecules to the dihedral angle between the coupled nuclei is …

The conformation of cinchonidine in solution has been investigated by NMR techniques as
well as theoretically. Three conformers of cinchonidine are shown to be substantially …

Vicinal proton‐proton coupling constants depend on a variety of stereochemical parameters
such as bond angle, bond length, substituent electronegativity and orientation, and—most …

The electronegativity dependence of the torsion angle‐independent term in the Karplus
equation, ie of the 'constant'A in the Fourier expansion A+ B cos ϕ+ C cos 2ϕ+…, was …

Although spin–spin interactions or coupling constants,''J values'', have been a vital feature in
nmr spectra since their discovery in 1951 [1–5], their impact on molecular structure and …

The easy to use and free available graphical tool MestRe-J, developed for Win-32 platforms,
calculates the vicinal proton− proton coupling constants 3 J HH from the torsion angle ϕ …

Over recent years, no other technique has grown to such importance as that of NMR
spectroscopy. It is used in all branches of science where precise structural determination is …

Some well known Karplus equations are discussed and their shortcomings are indicated. To
remedy the problems associated with the experimentally observed non-additive substituent …

Conformational space of cinchonidine has been explored by means of ab initio potential and
free energy surfaces, and the temperature-induced changes of conformational populations …