Computational NMR spectroscopy: reversing the information flow

Abstract

Work on computational NMR recently carried out at our Laboratory in Padova is reviewed. We summarize our results concerning the calculation of NMR properties (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-π 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 $$\hbox{Hg}_{4}^{2+}$$ and through-space coupling constants involving 205Tl.