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1 H and 13 C NMR chemical shift assignments of spiro ‐cycloalkylidenehomo‐ and methanofullerenes by the DFT–GIAO method
Author(s) -
Khalilov L. M.,
Tulyabaev A. R.,
Yanybin V. M.,
Tuktarov A. R.
Publication year - 2011
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2756
Subject(s) - chemistry , chemical shift , carbon 13 nmr , density functional theory , fullerene , computational chemistry , atomic orbital , proton nmr , stereochemistry , organic chemistry , physics , quantum mechanics , electron
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.