Electronic structure of vanadyl pyrophosphate: cluster model studies
نویسندگان
چکیده
منابع مشابه
The magnetic and electronic structure of vanadyl pyrophosphate from density functional theoryw
We have studied the magnetic structure of the high symmetry vanadyl pyrophosphate ((VO)2P2O7, VOPO), focusing on the spin exchange couplings, using density functional theory (B3LYP) with the full three-dimensional periodicity. VOPO involves four distinct spin couplings: two larger couplings exist along the chain direction (a-axis), which we predict to be antiferromagnetic, JOPO = 156.8 K and JO...
متن کاملThe magnetic and electronic structure of vanadyl pyrophosphate from density functional theory.
We have studied the magnetic structure of the high symmetry vanadyl pyrophosphate ((VO)(2)P(2)O(7), VOPO), focusing on the spin exchange couplings, using density functional theory (B3LYP) with the full three-dimensional periodicity. VOPO involves four distinct spin couplings: two larger couplings exist along the chain direction (a-axis), which we predict to be antiferromagnetic, J(OPO) = -156.8...
متن کاملPyro without fire: synthesis, structure, and reactivity of a dimeric vanadyl pyrophosphate coordination complex.
The complex {[(V(IV)O)bipy(H(2)O)](2)(μ-P(2)O(7))}·3H(2)O (2) was readily obtained as a nanocrystalline powder by one-pot synthesis under mild conditions. Single crystals of 2 were grown at room temperature over 2 months, and its structure was determined. Fundamental catalytic activity was proven for this species by testing for oxidation of benzyl alcohol in air.
متن کاملStatistical Optimization of Liquid Phase Oxidation of Benzyl Alcohol over Efficient Cobalt Promoted Vanadyl Pyrophosphate Catalysts by Box-Behnken Design
Vanadium phosphorus oxides (VPO) has been applied as a heterogeneous catalyst in gas phase oxidation reactions and its application is very limited in liquid phase. In this study a series of cobalt-doped vanadium phosphorus oxides (VPO-Co) catalysts with different loading of Co (0.01-1.0 mol ratio of Co/V) were prepared. Oxidation of benzyl alcohol was studied in the liquid phase over VPO and VP...
متن کاملAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
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ژورنال
عنوان ژورنال: Journal of Molecular Catalysis A: Chemical
سال: 2001
ISSN: 1381-1169
DOI: 10.1016/s1381-1169(00)00470-2