Carbon Nanotube Inner Phase Chemistry: The Cl- Exchange SN2 Reaction
- 20 September 2005
- journal article
- letter
- Published by American Chemical Society (ACS) in Nano Letters
- Vol. 5 (10) , 1861-1866
- https://doi.org/10.1021/nl050722u
Abstract
Density functional calculations have been carried out to investigate the nature of the inner phase of a (6,6) carbon nanotube, using the Cl(-) exchange S(N)2 reaction as an indicator. Inside the carbon nanotube the classical barrier height increases by 6.6 kcal/mol due to the nanotube polarizability. This suggests that the inner phase environment can be considered a form of solid solvation, offering the possibility of obtaining altered guest properties and reactivity through dielectric stabilization.Keywords
This publication has 89 references indexed in Scilit:
- Synthesis of CoFe2O4nanowire in carbon nanotubes. A new use of the confinement effectChemical Communications, 2002
- Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT MethodsThe Journal of Physical Chemistry A, 2001
- Effects of Finite Length on the Electronic Structure of Carbon NanotubesThe Journal of Physical Chemistry B, 1999
- A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin NH3+CH3Cl reaction in waterThe Journal of Chemical Physics, 1997
- Crystallisation inside fullerene related structuresJournal of Materials Chemistry, 1997
- Hydration effects on reaction profiles: an ab initio dielectric continuum study of the SN2 Cl- + CH3Cl reactionThe Journal of Physical Chemistry, 1995
- Crystal engineering of diamondoid networksChemical Society Reviews, 1994
- Zeolitic and layered materialsChemical Reviews, 1993
- A priori computation of a solvent-enhanced SN2 reaction profile in water: the Menshutkin reactionJournal of the American Chemical Society, 1991
- Gas-phase reactions of anions with halogenated methanes at 297 ± 2 KCanadian Journal of Chemistry, 1976