较低富勒烯C38 - C50和氮杂富勒烯C44N6的结构、稳定性及核磁共振性质
Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6.
作者信息
Sun Guangyu, Nicklaus Marc C, Xie Rui-Hua
机构信息
Laboratory of Medicinal Chemistry, NCI-Frederick, CCR, NCI, NIH, DHHS, 376 Boyles St., Frederick, Maryland 21702, USA.
出版信息
J Phys Chem A. 2005 May 26;109(20):4617-22. doi: 10.1021/jp0450181.
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.
报道了对富勒烯C(38)、C(40)、C(42)、C(44)、C(46)、C(48)、C(50)以及氮杂富勒烯C(44)N(6)的全套异构体进行的系统研究。所有异构体结构均在B3LYP/6 - 31G水平上采用第一性原理密度泛函理论进行了优化。能量最低的异构体结构分别为：C(38)：17种，C(40)：38种，C(42)：45种，C(44)：75种，C(44)：89种，C(46)：109种，C(48)：171种，以及C(50)：270种。在C(50)：270结构框架下的氮杂富勒烯C(44)N(6)的基态结构具有D(3)对称性。给出了每种富勒烯稳定异构体的(13)C NMR化学位移和核独立化学位移（NICS）。
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