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

Khalilov L. M. | Zendy; Tulyabaev A. R. | Zendy; Yanybin V. M. | Zendy; Tuktarov A. R. | Zendy

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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.

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