MAGNETIC-PROPERTIES OF C60 AND C70

被引：69

作者：

FOWLER, PW ^{[1
]}

LAZZERETTI, P ^{[1
]}

MALAGOLI, M ^{[1
]}

ZANASI, R ^{[1
]}

机构：

[1] UNIV MODENA,DIPARTMENTO CHIM,I-41100 MODENA,ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 179卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)90311-V

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The published C-13 NMR spectra of C60 give an absolute carbon shielding of sigma = 43 ppm, i.e. 14 ppm less than for carbon in benzene. Extrapolation from ab initio coupled Hartree-Fock calculations with the origin of the vector potential at the nucleus gives sigma = 46 ppm as the basis-set limit. Minimal basis ab initio calculations on C70 predict greatest diamagnetic shielding at the equator and least near the poles of this spheroidal cluster, in good agreement with the experimental assignment of the C-13 NMR spectrum.

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页码：174 / 180

页数：7

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