Theoretical Study of the Compounds Obtained by Grafting of 2-Chloroethyl Phosphonic Acid on Inorganic Supports Using Computational Methods

摘要

The modification of titania with phosponic acids is an area wich becomes more and more interesting because of numerous applications like ceramic membranes or enzimatic catalysis. Organophosphorus coupling agents can bind strongly to the surface of transition metal oxides. This paper presents a theoretical study of grafting reactions of 2-chloroethyl phosphonic acid with titanium oxide. Starting from experimental X-ray data of the rutile crystal, several possible complexes with 2-chloroethyl phosphonic acid were built. The semiempirical PM6 quantum chemical approach was used in order to find out the way of anchoring the phosphonic moieties. The results thus obtained gave indications on the stability of the complex formation.