Molecules in Carbon Nanotubes

Khlobystov, Andrei N.; Britz, David A.; Briggs, G. Andrew D.

doi:10.1021/ar040287v

Cited by 311 publications

(219 citation statements)

References 45 publications

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“…[1][2][3] Molecules and nanomaterials conned inside CNTs have been frequently observed to exhibit modied behaviour and properties with respect to their bulk counterparts. [4][5][6][7] For example, Mao et al predicted via molecular dynamics simulations that CNTs can be used to separate n-butane-methane mixtures because of different diffusion behaviour of these molecules in CNTs.…”

Section: Introductionmentioning

confidence: 99%

Enhancing chemical reactions in a confined hydrophobic environment: an NMR study of benzene hydroxylation in carbon nanotubes

et al. 2013

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We demonstrate here a concept that chemical reactions can be enhanced by utilizing the confined hydrophobic environment of carbon nanotube (CNT) channels to separate products from reactants during a reaction and hence shift the reaction equilibrium. Taking the hydroxylation of benzene to phenol as an example, we observed that benzene is enriched inside CNT channels while the product phenol was discriminatively expelled out of the channels, as shown by solid state NMR studies.Consequently, the reaction over a CNT-confined Re catalyst exhibited a 4 times higher activity than the same catalyst dispersed on the outer walls of the same CNTs. The effect of this selective enrichment of benzene on the reaction was further confirmed by varying the amount of benzene in the reaction over commercial activated carbon-supported catalyst. CNT channels discriminating hydrophobic from hydrophilic molecules are expected to be a general feature. It is of significance for many synthetic organic processes involving molecules with different hydrophobicity in the reactants and products.

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Section: Introductionmentioning

confidence: 99%

Enhancing chemical reactions in a confined hydrophobic environment: an NMR study of benzene hydroxylation in carbon nanotubes

et al. 2013

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“…Endohedral fullerenes [1] are no longer new. Both atomic and molecular species have been experimentally enclosed inside a C n shell.…”

Section: Introductionmentioning

confidence: 99%

Pocket and antipocket conformations for the CH₄@C₈₄ endohedral fullerene

Rehaman

Gagliardi

Pyykkö

2006

Int J of Quantum Chemistry

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ABSTRACT:The endohedral fullerene CH 4 @C 84 has been studied using density functional theory (DFT) and second-order Møller-Plesset perturbation theory (MP2). In addition to the structure with a COH bond of CH 4 in a tetrahedral pocket conformation, we find an alternative minimum, very close in energy (6.3-9.5 kJ/mol higher according to the level of theory), with the methane inverted, which we call the antipocket conformation. Computed IR spectra are reported for CH 4 @C 84 and also for the reference system CH 4 @C 60 . The calculated vibrational levels, in a harmonic approximation, reveal close-lying translational, librational, and shell-vibrational modes. The results are also presented for the isoelectronic species NH 4 ϩ @C 60 .

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“…B. von Kohlenstoffnanorçhren, verwendet werden. [63] In diesem Zusammenhang erzielten Sanders und Mitarbeiter spektakuläre Ergebnisse mit der morphologischen Feinabstimmung selbstorganisierter Aminosäuraggre-gate. [64] Die helicalen Strukturen, die von dieser Gruppe [65a,b] sowie von den Gruppen um Toniolo [65c] und Kawauchi und Yashima [66] …”

Section: Angewandte Chemieunclassified