Electric and magnetic properties are calculated for C70 at the optimised geometry in the STO-3G basis. The calculation gives a pictorial interpretation of the NMR spectrum of C70; upper and lower region of the molecule have bond alternation and average chemical shift within 4 ppm of C60 but the five central rings are benzenoid and the equatorial carbons lie 2 ppm downfield of benzene.
Structure and properties of C_{70} / J., Baker; P. W., Fowler; Lazzeretti, Paolo; M., Malagoli; R., Zanasi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 184:(1991), pp. 182-186. [10.1016/0009-2614(91)87184-D]
Structure and properties of C_{70}
LAZZERETTI, Paolo;
1991
Abstract
Electric and magnetic properties are calculated for C70 at the optimised geometry in the STO-3G basis. The calculation gives a pictorial interpretation of the NMR spectrum of C70; upper and lower region of the molecule have bond alternation and average chemical shift within 4 ppm of C60 but the five central rings are benzenoid and the equatorial carbons lie 2 ppm downfield of benzene.
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