Naslov
Nonaqueous Route to a Nanocrystalline Metal-Organic Framework VO(C6H5COO)2

Autori
Djerdj, Igor ; Cao, Minhua ; Cerny, Radovan ; Jagličić, Zvonko ; Gozzo, Fabia ; Rocquefelte, Xavier ; Arčon, Denis ; Niederberger, Markus

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
EUROMAT 2009

Mjesto i datum
Glasgow, Ujedinjeno Kraljevstvo, 07.09.2009. - 10.09.2009

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
hybrid; nanocrystalline; characterization

Sažetak
Metal–organic frameworks (MOFs) based on transition metal elements are an important family of materials as they provide an opportunity to control the structure dimensionality and, as a consequence, their related properties, such as magnetic ones. In addition, MOFs are also of interest for applications related to their ability to adsorb a wide range of molecules (heterogeneous catalysis) due to their porous structures. In this project, the reaction between VO(OiPr)3, benzoic acid and toluene under solvothermal conditions lead to the synthesis of a new vanadium oxobenzoate [VO(C6H5COO)2]. The compound crystallizes in the monoclinic system with a = 20.6593(7) Å, b = 6.8033(2) Å, c = 9.9598(3) Å, β = 92.15°, space group C2, and Z = 4. The crystal structure has been solved from synchrotron X-ray powder diffraction data using a direct space global optimization technique (program FOX) and refined by the constrained Rietveld method. In addition, a geometry optimization has been performed using the VASP code. We will show how the combination of these three techniques allows solving the structure of this new phase, also if the XRD pattern was poorly resolved. The resulting structure consist of chains, based on corner-sharing VO6 octahedra, separated from each other by the organic part, composed of benzoate moieties. Finally, the electronic and magnetic structures of this new phase will be discussed based on DC magnetization, EPR measurements and DFT calculations.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA