DFT has been used for the first time to calculate O-17 NMR magnetic response of the monoclinic and tetragonal ZrO2 phases. The calculated values were compared with those obtained by solid state O-17 NMR after in situ O-17 isotopic enrichment of the boehmite samples inside ZrO2 rotors. The theoretical and experimental results indicated that after drying (120 degrees C) and calcination (500 degrees C/3 h) under ambient pressure, part of the ceramic structure of the ZrO2 rotor was exchanged, generating (ZrO2)-O-17 species. A good correlation between DFT and experimental data for monoclinic and tetragonal ZrO2 polymorphs was achieved. (C) 2012 Elsevier B.V. All rights reserved.