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1H and 13C NMR chemical shift assignments of spiro-cycloalkylidenehomo- and methanofullerenes by the DFT–GIAO method

✍ Scribed by L. M. Khalilov; A. R. Tulyabaev; V. M. Yanybin; A. R. Tuktarov

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
353 KB
Volume
49
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The ^1^H and ^13^C NMR chemical shifts of spiro‐cycloalkylidene[60]fullerenes were assigned using experimental NMR data and the Density Functional Theory (DFT)–Gauge Independence Of Atomic Orbitals method (GAIO) calculation method in the Perdew Burke Ernzerhof (PBE)/3z approach. The calculated values of the ^13^C NMR chemical shifts adequately reproduce the experimental values at this quantum chemistry approach. Similar assignments will be helpful for ^13^C NMR spectral analysis of homo‐ and methano[60]fullerene derivatives for structure elucidation and to determine the influence of fullerene frames on substituents and the influence of substituents on fullerene cores. Copyright © 2011 John Wiley & Sons, Ltd.

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