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

Abstract

We report the results of first principles Hartree-Fock (HF) and density functional theory (DFT) calculations on the 1H, 29Si and 17O 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 α-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.