Principal component analysis for greenhouse modelling
WSEAS TRANSACTIONS on SYSTEMS
Experimental design and models of power system optimization and control
WSEAS Transactions on Systems and Control
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The surface of TiO2 particles can be modified by phosphonic acids, this modification having several applications, like: photoelectrochemical cells based on nanocrystalline films of TiO2, optical write-read-erase devices, enzymatic catalyses and plant growth regulator. Anchoring of organophosphorus derivatives on a titania surface is expected to involve both coordination of the phosphoryl oxygen to Lewis acid sites and condensation reactions between the surface hydroxyl groups Ti-OH and the P-OX and to lead to a strongly bind to the surface of transition metal oxides. This paper presents a theoretical study on grafting reactions of 2- chloroethyl phosphonic acid of titanium oxide surface. 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.