Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6

J Phys Chem A. 2005 May 26;109(20):4617-22. doi: 10.1021/jp0450181.

Abstract

A systematic survey of the complete set of isomers of fullerenes C(38), C(40), C(42), C(44), C(46), C(48), C(50) and azafullerene C(44)N(6) is reported. All isomeric structures were optimized using first-principle density functional theory at the B3LYP/6-31G level. The isomeric structures with the lowest energies are C(38):17, C(40):38, C(42):45, C(44):75, C(44):89, C(46):109, C(48):171, and C(50):270. The ground-state structure of the azafullerene C(44)N(6) in the framework of C(50):270 has D(3) symmetry. The (13)C NMR chemical shifts and nucleus-independent chemical shifts (NICS) for the stable isomers of each fullerene are presented.

MeSH terms

  • Carbon / chemistry
  • Chemistry, Physical / methods*
  • Electrons
  • Fullerenes / chemistry*
  • Isomerism
  • Magnetic Resonance Spectroscopy / methods*
  • Models, Chemical
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Nitrogen / chemistry
  • Software

Substances

  • Fullerenes
  • Carbon
  • Nitrogen