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Theoretical 13C NMR chemical shifts of the stable isomers of fullerene C90

✍ Scribed by Guangyu Sun

Book ID: 108429394
Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 171 KB
Volume: 289
Category: Article
ISSN: 0301-0104
DOI: 10.1016/s0301-0104(03)00079-x

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## Abstract An equation correlating ^13^C NMR chemical shifts and the global van der Waals energy of the carbon atoms (rms deviation δ ≤ 2.6 ppm) in aliphatic hydrocarbons, alcohols and chlorinated derivatives was derived. Molecular mechanics calculations have been used to determine the global van