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BN-doped fullerenes: an NICS characterization.

Z Chen1, H Jiao, A Hirsch

  • 1Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany.

The Journal of Organic Chemistry
|May 12, 2001
PubMed
Summary

This study explored BN-doped fullerenes and their anions using ab initio calculations. BN-doped fullerenes show enhanced aromaticity compared to C(60), aiding in their identification via NMR.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Nanotechnology

Background:

  • Fullerenes, like C(60), are carbon cage molecules with unique electronic properties.
  • Heterofullerenes, where carbon atoms are substituted with other elements like boron (B) and nitrogen (N), offer tunable characteristics.
  • Understanding the aromaticity and reactivity of these modified fullerenes is crucial for their application.

Purpose of the Study:

  • To investigate the electronic properties, specifically aromaticity, of various boron-nitrogen (BN)-doped fullerenes and their hexaanions.
  • To assess the potential of nucleus-independent chemical shift (NICS) values for identifying these novel heterofullerenes.
  • To compare the dimerization energy of a BN-doped fullerene with that of pristine C(60).

Main Methods:

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  • Ab initio quantum chemical calculations were employed to model the electronic structure of the studied molecules.
  • Nucleus-independent chemical shift (NICS) values were computed at the cage center and ring centers to quantify aromaticity.
  • Thermodynamic stability was assessed by comparing dimerization energies.

Main Results:

  • BN-doped fullerenes C(58)(BN), C(54)(BN)(3), and C(48)(BN)(6) exhibit slightly higher aromaticity than C(60).
  • The corresponding hexaanions of these BN-doped fullerenes are significantly less aromatic than the C(60)(6-) hexaanion.
  • Computed NICS values show potential for identifying heterofullerenes using endohedral (3)He NMR chemical shifts.
  • Dimerization of C(58)(BN) is more exothermic than C(60) dimerization by 16 kcal/mol.

Conclusions:

  • BN-doped fullerenes represent a promising class of aromatic compounds with tunable electronic properties.
  • NICS calculations provide a valuable tool for characterizing and identifying novel fullerene derivatives.
  • The enhanced dimerization exothermicity of C(58)(BN) suggests potential for forming stable dimers.