GIAO-DFT prediction of accurate NMR parameters in selected glucose derivatives

Multinuclear magnetic resonance isotropic nuclear shieldings and their prin cipal components for alpha- and beta-glucose and several related compounds were calculated at the DFT/6-31+G* level of theory using the B3PW91 density functional. The absolute values were converted to chemical shifts and comp ared with experiment. A good performance of the DFT method in the predictio n of the CIAO NMR parameters for simple sugars was observed. The correspond ing RHF results yielded significantly lower agreement with available experi mental data. Copyright (C) 1999 John Wiley & Sons, Ltd.