Titre du document / Document title

A study of interaction between hydrogen peroxide and silica gel by FTIR spectroscopy and quantum chemistry

Auteur(s) / Author(s)

ZEGLINSKI Jacek ; PIOTROWSKI Grzegorz P. ; PIEKOS Ryszard ;

Résumé / Abstract

The FTIR spectra of the silica xerogel-H₂O₂ composite, obtained by the sol-gel technique, were examined. To support interpretation of the experimental data, vibrational frequencies were calculated using density functional theory (DFT) and B3LYP functional for low-molecular-weight models of solvated silica gel: H₄SiO₄-H₂O₂-H₂O and [(HO)3SiOSi(OH)3]-H202. The role of water in stabilizing the hydrogen peroxide adsorbed on silica surface was discussed. The interaction energies of complexes (1:1) formed between hydrogen peroxide and disilicic acid molecule were calculated employing different levels of theory (HF, B3LYP and MP2) and the 6-31 + + G(d,p) basis set. It was found that owing to its favorable geometry, hydrogen peroxide may form relatively strong hydrogen bond to oxygen of the siloxane bridge, Si-O-Si, of disilicic acid.

Revue / Journal Title

Journal of molecular structure   ISSN 0022-2860 

Source / Source

2006, vol. 794, n^o1-3, pp. 83-91 [9 page(s) (article)]

Langue / Language

Anglais

Editeur / Publisher

Elsevier, Amsterdam, PAYS-BAS  (1967) (Revue)

Mots-clés d'auteur / Author Keywords

Hydrogen peroxide ; Silica gel ; Hydrogen bond ; IR spectroscopy ; Quantum chemistry ;

Localisation / Location

INIST-CNRS, Cote INIST : 5887, 35400015692180.0110