title: Structural, electronic, and magnetic properties of heterofullerene C(58)Si with odd number of atoms and a near planar tetracoordinate Si atom.
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.
authors.affiliation: College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide and Medicine Intermediate Clean Production, Ministry of Education, Shandong Normal University, Jinan, People's Republic of China. sdliufl@sina.com
authors.forename: Feng-Ling
authors.initials: FL
authors.lastname: Liu
authors.forename: Abraham F
authors.initials: AF
authors.lastname: Jalbout
mesh_terms: D019295:Computational Biology / Q000379:methods; D004581:Electronics; D037741:Fullerenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008280:Magnetics; D008958:Models, Molecular; D015394:Molecular Structure; D012825:Silicon / Q000737:chemistry*; D014732:Vibration
chemical_list: D037741:Fullerenes; D012825:Silicon