Electronic mechanism of catalytic dehydration of ethanol

The catalytic dehydration of ethanol is accompanied by the cleavage of two bonds, and this action predetermines the substantial rearrangement of the electronic structure of the molecule during interaction with the catalyst surface. Therefore, quantum-chemical calculations of structure were needed to model the rearrangement of the electron density in the intermediate state. A LCAO method was used to calculate the deforming force which arises at the nuclei of the molecule during its electronic rearrangement. The analysis showed that the dehydration of ethanol is promoted by capture of an electron from the catalyst by the adsorbed molecule. An electronic mechanism is substantiated for the dehydration of ethanol using Al/sub 2/O/sub 3/ as catalyst in the reaction of the molecule with an active center of the surface containing a localized electron.