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 regions 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 C70
ZANASI, Riccardo
1991-01-01
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 regions 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.File in questo prodotto:
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