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