Liu Feng-Ling, Jalbout Abraham F
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.
J Mol Graph Model. 2008 Jun;26(8):1327-32. doi: 10.1016/j.jmgm.2008.01.003. Epub 2008 Feb 2.
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.
