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  • Title: Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6.
    Author: Sun G, Nicklaus MC, Xie RH.
    Journal: J Phys Chem A; 2005 May 26; 109(20):4617-22. PubMed ID: 16833800.
    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.
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