Search results for "OH functionalization"

showing 3 items of 3 documents

OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

2011

The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 A for C40H20, C80H20, and C140H20) and with 1–10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/6-31G* level, and the energy associated with the attachment of the OH substituent was determined. The OH-group attachment energy was compared with the OH functionalization of phenanthrene and picene models and with previous results for zigzag (9.0) SWCNT systems. In comparison to zigzag SWCNTs, the armchair form is more (by about 5 to 10 kcal mol−1) reactive toward hydroxylation. Figure The structures of ide…

NanotubeMaterials scienceSubstituentchemistry.chemical_elementCarbon nanotubeHydroxylationSpectrum Analysis RamanDFTHydroxylation energyCatalysislaw.inventionInorganic Chemistrychemistry.chemical_compoundlawComputational chemistryPhysical and Theoretical ChemistryArmchair SWCNTOriginal PaperHydroxyl RadicalNanotubes CarbonOH functionalizationOrganic ChemistryCarbonComputer Science ApplicationsCrystallographyModels ChemicalComputational Theory and MathematicschemistryPiceneZigzagSurface modificationDensity functional theoryEnd substitutionCarbonJournal of Molecular Modeling
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DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes

2011

Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could be added at one end of (9,0) zigzag SWCNT in case of full functionalization. However, for (5,5) armchair SWCNT, the full functionalization was impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number of substituents at the carbon nanotube ri…

Steric effectsNanotubeMaterials scienceBiomedicine generalCarboxylic AcidsSubstituentHealth InformaticsCarbon nanotubeDFTCatalysislaw.inventionEnd-substitutionInorganic Chemistrychemistry.chemical_compoundCarboxylation energylawOrganic chemistryComputer SimulationComputer Applications in ChemistryPhysical and Theoretical ChemistryAnthracenesLife Sciences generalOriginal PaperNanotubes CarbonOrganic ChemistryZigzag and armchair SWCNTBenzoic AcidPhenanthrenesComputer Science ApplicationsChemistryCrystallographyModels ChemicalComputational Theory and MathematicschemistryZigzagComputer Appl. in Life SciencesQuantum TheoryThermodynamicsMolecular MedicineSurface modificationCOOH functionalization
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DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small‐diameter zigzag (4,0) carboxylated single‐walle…

2012

Linearly conjugated benzene rings (acenes), belt‐shaped molecules (cyclic acenes), and models of single‐walled carbon nanotubes (SWCNTs) with one carboxylic group at the open end were fully optimized at the B3LYP/6‐31G* level of theory. These models were selected to obtain some insight into the nuclear isotropic changes resulting from systematically increasing the basic building units of open‐tip‐monocarboxylated SWCNTs. In addition, the position of radial breathing mode (RBM), empirically correlated with the SWCNT diameter, was directly related with the radius of model cyclic acene rings. A regular convergence of selected structural, NMR, and Raman parameters with the molecular system size…

acenes0) SWCNT modelRaman RBM modezigzag (4COOH functionalizationDFTNMRMagnetic Resonance in Chemistry
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