title: 1H and 13C NMR chemical shift assignments of spiro-cycloalkylidenehomo- and methanofullerenes by the DFT-GIAO method.
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.
authors: The Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 141 Prospekt Oktyabrya, Ufa 450075, Russian Federation. khalilovlm@gmail.com
authors: L M
authors: LM
authors: Khalilov
authors: A R
authors: AR
authors: Tulyabaev
authors: V M
authors: VM
authors: Yanybin
authors: A R
authors: AR
authors: Tuktarov
mesh_terms: D002247:Carbon Isotopes; D003516:Cycloparaffins / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D015394:Molecular Structure; D011522:Protons; D011789:Quantum Theory; D012015:Reference Standards; D013141:Spiro Compounds / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D003516:Cycloparaffins; D037741:Fullerenes; D011522:Protons; D013141:Spiro Compounds