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A topological study of the structure of the C76 fullerene

โœ Scribed by Ottorino Ori; Michael D'Mello


Book ID
103032941
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
563 KB
Volume
197
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


A detailed topological study regarding the CT6 isomers has been done. The main result is the definition of a method for calculating the features, number of lines and relative intensities, of the r3C NMR theoretical spectrum of a given isomer. We found also a set of molecules with touching pentagons that are able to tit the experimental resonance data and that appear to be of some interest in order to explain the CT6 properties. The current theoretical approach is completely general and fully applicable to other C, fullerenes with no restrictions on the number of carbon atoms n.


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โœ O. Ori; M. D'Mello ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Springer ๐ŸŒ English โš– 478 KB

We report a detailed topological analysis of the C78 fullerene. The study was carried out via a graph-theoretic approach which is capable of predicting the number of lines and their relative intensities in the 13C NMR spectrum of any given fullerene isomer. Of note is the remarkable efficiency and t

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The electronic structures of mono-anionized higher fullerenes (C,, C,, C, and C, ) associated with the major experimental product have been investigated bused on their optimized structures employing the semi-empirical (MIND0/3) molecular orbital calculations. Not a very drastic structural change has