29Si solid State NMR of hydroxyl groups in silica from first principle calculations

We report the results of first principles Hartree-Fock (HF) and density functional theory (DFT) calculations on the H-1, Si-29 and O-17 NMR chemical shifts of hydroxyl groups in silica. The structure of the isolated or =Si-OH of the geminal -Si(OH)(2) groups has been fully optimized from cluster models derived from crystalline alpha-quartz and the nuclear magnetic shielding properties have been determined according to the GIAO method. Quantitative agreement with the available experimental data has been obtained at the DFT level. (C) 1999 Elsevier Science S.A. All rights reserved.