Computational study of [10]annulene NMR spectra.
[reaction: see text] High-level theoretical methods are applied to calculate the 13C NMR chemical shifts of three isomers of [10]annulene. Comparison with experiment clearly shows that the carrier of NMR signals of the so-called B form is the "twist" isomer. The results of this study strongly support predictions of relative energies of mono-trans [10]annulene isomers at the CCSD(T) level, which in turn are in qualitative disagreement with DFT and MP2 calculations.
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