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Simulation of grafting reaction of benzyl phosphonic acid on titanium oxide by the semiempirical PM6 approach

S. FUNAR-TIMOFEI1,* , G. ILIA1

Affiliation

  1. Institute of Chemistry, Romanian Academy, Timisoara, Romania

Abstract

Organophosphorus compounds offer a promisssing alternative in the coupling of organic components to metal oxides. It was found that organophosphorus coupling agents can bind strongly to the surface of transition metal oxides. This paper presents a theoretical study of grafting reactions of the benzyl phosphonic acid with titanium oxide. Starting from experimental X-ray data of the rutile crystal, several possible complexes with the benzyl phosphonic acid were built. The semiempirical PM6 quantum chemical approach was used in vacuum in order to find out the way of anchoring. A bidentate hybrid was found as most stable. The results thus obtained gave indications on the stability of the complex formation..

Keywords

Benzyl phosphonic acid, Grafting reaction, Hybrid, PM6, Titanium oxide.

Submitted at: April 8, 2008
Accepted at: Oct. 7, 2008

Citation

S. FUNAR-TIMOFEI, G. ILIA, Simulation of grafting reaction of benzyl phosphonic acid on titanium oxide by the semiempirical PM6 approach, Journal of Optoelectronics and Advanced Materials Vol. 10, Iss. 10, pp. 2649-2652 (2008)