6533b7d4fe1ef96bd12626fc

RESEARCH PRODUCT

Molecular orbital studies on the mechanism of catalytic isomerization of xylenes III. Protonation channels

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Abstract The isoenergetic lines of the interaction energy between a bare proton and ortho-, meta- , and para -xylene have been calculated in order to detect both the best approaching channel and the preferred protonation positions. The channels found direct the protonation to the following ring positions: 4 and 5 for o -xylene, 4 and 6 for m -xylene, and 2 equivalents for p -xylene. The overall interaction energy determines the protonation positions on each isomer and the most important contributions to it are the electrostatic term in o -xylene, the polarization term in p -xylene, and both terms equally in m -xylene. These results are in agreement with the experimental findings and appear useful in the understanding of the heterogeneous catalytic isomerization mechanism of xylenes.