TY - JOUR
T1 - Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space
AU - Trzaskowski, Bartosz
AU - Adamowicz, Ludwik
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
KW - Chemical reactions
KW - Entropy
KW - Nanotubes
KW - Transition state
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U2 - 10.1007/s00214-009-0586-0
DO - 10.1007/s00214-009-0586-0
M3 - Article
AN - SCOPUS:70449523456
SN - 1432-881X
VL - 124
SP - 95
EP - 103
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 1-2
ER -