We have crystallized some bioactive organic molecules. On the basis of van der Waals radius of oxygen we found them to possess remarkably short intramolecular oxygen oxygen interaction. Is IR and Raman spectroscopy helpful in finding the oxygen-oxygen coupling constants between the non-bonded oxygen interactions? Also how can one calculate the electron density of a molecule experimentally, without using any computational methods?
In principle, NMR should report on electron density. Though without computational methods, it will either be qualitative or, at best, based on empirical correlations from model compounds.
Solid-state 17O NMR might be feasible to probe the oxygen-oxygen interaction, but the sensitivity is extremely low (and 17O is a quadrupolar nucleus, so resonances are likely to be broad). If there is hydrogen-bonding between the oxygen atoms, however, there has been some work using solid-state 1H NMR that may yield more information...
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