A combination of ab initio MP2 and molecular mechanics UFF calculations have been employed to study chloromethane and dichloromethane decomposition reaction inside carbon nanotubes (CNTs). The results suggest that the impact of the nanotubes on the mechanism of the reaction depends on the diameter of the nanotube. Nanotubes with a large diameter affect the reaction in a negligible way. On the other hand, most of the reactions taking place inside small nanotubes are considerably altered. The presence of the CNT may affect the geometries of the reactants, the reaction energy barriers, as well as the energetic outcome of the reactions. All the reactions have been described by means of energetic, thermodynamic, and vibrational analyses, which allowed us to form general conclusions concerning the reaction taking place in a confined space.
- Chemical reactions
- Transition state
ASJC Scopus subject areas
- Physical and Theoretical Chemistry