Hydrogenation

doi:10.1002/3527603492.ch5

Fullerenes 2004

DOI: 10.1002/3527603492.ch5

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Hydrogenation

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2011

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Influence of Electron Doping on the Hydrogenation of Fullerene C₆₀: A Theoretical Investigation

Dral¹,

Shubina²,

Hirsch³

et al. 2011

ChemPhysChem

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The influence of electron attachment on the stability of the mono- and dihydrogenated buckminsterfullerene C(60) was studied using density functional theory and semiempirical molecular orbital techniques. We have also assessed the reliability of computationally accessible methods that are important for investigating the reactivity of graphenic species and surfaces in general. The B3LYP and M06L functionals with the 6-311+G(d,p) basis set and MNDO/c are found to be the best methods for describing the electron affinities of C(60) and C(60)H(2) . It is shown that simple frontier molecular orbital analyses at both the AM1 and B3LYP/6-31G(d) levels are useful for predicting the most favourable position of protonation of C(60)H(-) , that is, formation of the kinetically controlled product 1,9-dihydro[60]fullerene, which is also the thermodynamically controlled product, in agreement with experimental and previous theoretical studies. We have shown that reduction of exo- and endo-C(60)H makes them more stable in contrast to the reduction of the exo,exo-1,9-C(60)H(2) , reduced forms of which decompose more readily, in agreement with experimental electrochemical studies. However, most other dihydro[60]fullerenes are stabilized by reduction and the regioselectivity of addition is predicted to decrease as the less stable isomers are stabilized more by the addition of electrons than the two most stable ones (1,9 and 1,7).

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Influence of Electron Doping on the Hydrogenation of Fullerene C₆₀: A Theoretical Investigation

Dral¹,

Shubina²,

Hirsch³

et al. 2011

ChemPhysChem

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show abstract

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Hydrogenation

Cited by 1 publication

References 68 publications

Influence of Electron Doping on the Hydrogenation of Fullerene C₆₀: A Theoretical Investigation

Influence of Electron Doping on the Hydrogenation of Fullerene C₆₀: A Theoretical Investigation

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Hydrogenation

Cited by 1 publication

References 68 publications

Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation

Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation

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Influence of Electron Doping on the Hydrogenation of Fullerene C₆₀: A Theoretical Investigation

Influence of Electron Doping on the Hydrogenation of Fullerene C₆₀: A Theoretical Investigation