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Theoretical study of organic-inorganic hybrids obtained by grafting reaction of vinyl phosphonic acid on titanium oxide

S. FUNAR-TIMOFEI1,* , G. ILIA1

Affiliation

  1. Institute of Chemistry, Romanian Academy, Bul. Mihai Viteazul 24,Timisoara, 300223, Romania

Abstract

The surface modification of an inorganic support with organophosphorus coupling agents is an extremely versatile route to hybrid materials. This route has been applied to a variety of supports, including metal oxides. This paper presents a theoretical study of grafting reaction of the vinyl phosphonic acid on titanium oxide. Formation of three types of hybrids: monodentate, bidentate and tridentate was considered. These hybrids were energy minimized by the semiempirical PM6 method in vacuum. A monodentate hybrid was found as most stable. Lower temperatures favour the hybrid formation. The obtained results gave indications on the complex stability..

Keywords

Grafting reactions, Vinyl phosphonic acid, PM6 hamiltonian, Titanium oxide.

Submitted at: Nov. 27, 2007
Accepted at: Dec. 7, 2007

Citation

S. FUNAR-TIMOFEI, G. ILIA, Theoretical study of organic-inorganic hybrids obtained by grafting reaction of vinyl phosphonic acid on titanium oxide, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 12, pp. 3933-3938 (2007)