Structural, electronic, and magnetic properties of heterofullerene C(58)Si with odd number of atoms and a near planar tetracoordinate Si atom

J Mol Graph Model. 2008 Jun;26(8):1327-32. doi: 10.1016/j.jmgm.2008.01.003. Epub 2008 Feb 2.

Abstract

Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C(58)Si-C(2v). Since it has odd number of atoms and a near planar tetracoordinate Si atom on the skeleton of the cage, it has odd number of atoms assembling a cage and is a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/6-31G* level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Sixteen (13)C nuclear magnetic resonance (NMR) spectral signals of C(58)Si are characterized, and its heat of formation was estimated in this work.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computational Biology / methods
  • Electronics*
  • Fullerenes / chemistry*
  • Magnetic Resonance Spectroscopy
  • Magnetics*
  • Models, Molecular
  • Molecular Structure
  • Silicon / chemistry*
  • Vibration

Substances

  • Fullerenes
  • Silicon