Computational NMR spectroscopy: reversing the information flow

Work on computational NMR recently
carried out at our Laboratory in Padova is reviewed.
We summarize our results concerning the calculation of
NMRproperties (chemical shifts and spin-spin coupling
constants) in a variety of contexts, from the structure
elucidation of complex organic molecules or molecules
containing heavy atoms to weakly interacting species,
such as those involved in hydrogen bonding or van der
Waals CH-? interactions. We also present some original
results, viz. the calculated 1H and 13C spectra of
the putative natural substance nimbosodione, the first
examples of calculated 181Ta chemical shifts, spin-spin
couplings in Hg2+
4 and through-space coupling constants
involving 205Tl.