A theoretical and experimental study of the possible phenyltriethoxysilane species found on treated silica

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Elsevier

Año: 2000 vol. 159 p. 327 - 334

1381-1169

A modified extended Huckel molecular orbital EHMO method, which includes core–core repulsion terms, was used to study the silane adsorption on SiO2 surfaces. The SiO2 treated at 300C was chemically modified with an alcoxysilane, phenyltriethoxysilane (PTES). Therefore, we study the possible adsorption of PTES on two planes with isolated and geminal silanols and the possible species formed once the reaction with a SiO2 surface is finished. Starting from this analysis, it is possible to evaluate the PTES selectivity to the different anchoring points on the SiO2 surface.study the silane adsorption on SiO2 surfaces. The SiO2 treated at 300C was chemically modified with an alcoxysilane, phenyltriethoxysilane (PTES). Therefore, we study the possible adsorption of PTES on two planes with isolated and geminal silanols and the possible species formed once the reaction with a SiO2 surface is finished. Starting from this analysis, it is possible to evaluate the PTES selectivity to the different anchoring points on the SiO2 surface.