Abstract
Semiempirical INDO method was used for calculations of interactions developing on approaching of a toluene to a cluster of two corner-linked vanadium oxygen square pyramids which represent an element of the (010) plane of V 2O 5. The most exothermic is a parallel adsorption resulting in strong interactions of carbon atoms with surface oxygen atoms leading to a formation of total oxidation products. Perpendicular adsorption at the bridging oxygen results in the abstraction of two hydrogens from the methyl group and formation of a strong carbonoxygen bond to give the precursor of benzaldehyde. Simultaneously the VOV bonds are dramatically weakened facilitating the desorption of the product.
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