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

Casanovas, J., Pacchioni, G., Illas, F. (1999). Si-29 solid State NMR of hydroxyl groups in silica from first principle calculations. MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 68(1), 16-21 [10.1016/S0921-5107(99)00337-2].

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

PACCHIONI, GIANFRANCO;
1999

Abstract

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
Articolo in rivista - Articolo scientifico
solid state NMR; hydroxyl groups; silica
English
1999
68
1
16
21
none
Casanovas, J., Pacchioni, G., Illas, F. (1999). Si-29 solid State NMR of hydroxyl groups in silica from first principle calculations. MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 68(1), 16-21 [10.1016/S0921-5107(99)00337-2].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/23789
Citazioni
  • Scopus 17
  • ???jsp.display-item.citation.isi??? 18
Social impact