In this work, quantum chemical methods were applied to study light alkane hydrogen-exchange reactions on a zeolite cluster, RH + H3SiOAlH 2(OH′)SiH3 → RH′ + H3Si(OH) AlH2OSiH3. Methane, ethane, propane, and butane reactions were investigated. The reactants, products, and transition state structures were optimized using the B3LYP density functional theory method and the final energies were calculated using CBS-QB3, a complete basis set composite energy method. The computed activation barriers ranged from 28.32 kcal/mol for secondary hydrogen exchange of butane to 33.53 kcal/mol for methane. The relationship between activation energy and deprotonation energy was also investigated and a linear correlation was proposed in this work.
- CBS method
- Hydrogen exchange
ASJC Scopus subject areas
- Process Chemistry and Technology
- Physical and Theoretical Chemistry