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

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/3133296
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