Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space

Bartosz Trzaskowski, Ludwik Adamowicz

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)95-103
Number of pages9
JournalTheoretical Chemistry Accounts
Volume124
Issue number1-2
DOIs
StatePublished - Jun 5 2009

Keywords

  • Chemical reactions
  • Entropy
  • Nanotubes
  • Transition state

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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