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.
Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712, USA.
David R
DR
Price
John F
JF
Stanton