The1H- and 13C-NMR isotropic chemical shifts of vorinostat, a recent anti-cancer agent approved by the U.S. Food and Drug Administration (FDA)were calculated using Density Functional Theory (DFT) by employing Becke’s three-parameter hybrid functional (B3LYP) and 6-31G(d) basis set. The calculations yielded reliable results that were in good correlation with experimental data. This is a good foundation for alliance between experimentalists and quantum chemists.
