Papers Submitted to WSEAS Conferences and WSEAS Journals: Wseas Transactions

Monday 8 September 2008

Wseas Transactions

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The following information was submitted:

Transactions: WSEAS TRANSACTIONS ON SYSTEMS
Transactions ID Number: 28-177
Full Name: Simona Funar-Timofei
Position: Doctor (Researcher)
Age: ON
Sex: Female
Address: Institute of Chemistry, Romanian Academy, Bul. Mihai Viteazu 24, 300223 Timisoara
Country: ROMANIA
Tel: 0256-491818
Tel prefix: 004
Fax: 004-0256-491824
E-mail address: timofei@acad-icht.tm.edu.ro
Other E-mails: arich_119@yahoo.com
Title of the Paper: Computational Methods Used in the Study of Grafting 2-Chloroethyl Phosphonic Acid on Titania
Authors as they appear in the Paper: Simona Funar-Timofei, Gheorghe Ilia
Email addresses of all the authors: ilia@acadi-icht.tm.edu.ro
Number of paper pages: 10
Abstract: 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 obtaine!
d gave indications on the stability of the complex formation.
Keywords: Computational methods, PM6, Titania, 2-Chloroethyl phosphonic acid, Grafting, Quantum chemistry
EXTENSION of the file: .doc
Special (Invited) Session: Theoretical Study of the Compounds Obtained by Grafting of 2-Chloroethyl Phosphonic Acid on Inorganic Supports Using Computational Methods
Organizer of the Session: 598-258
How Did you learn about congress: Dr. Smaranda Iliescu (e-mail: smail@acad-icht.tm.edu.ro); Prof. Dan Ciubotariu (e-mail: dciubotariu@mail.dnttm.ro)
IP ADDRESS: 192.129.4.165

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