Looking for specific software that can be used to measure the ring current shifts induced in NMR spectra due to the ring flips of aromatic groups in molecules.
Dear Anuradha,
maybe https://en.wikipedia.org/wiki/ShiftX this is of help...
Kind regards
Alfred
Conventional chemical shift prediction mechanisms are based on 2D connectivity and do not take into account anisotropic effects (such as ring current induced shifts). To understand the contribution of through-space influences, it is necessary to create a range of low-energy conformers and predict their chemical shifts using DFT calculations ( Article Calculating Accurate Proton Chemical Shifts of Organic Molec...
). There are many caveats with this approach but seems highly relevant to your question...
Dear Anuradha,
there is of course the classical work by Haigh and Mallion....which actually does give an good idea on the "magnitude of order" to expect...if you rotate or shift an aromat around
Article New tables of ‘ring current’ shielding in proton magnetic resonance
Kind regards
Alfred
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