Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 11--saturated carbocycles: a reference data set and a practical guide to structural elucidation.
Carbon-carbon spin-spin coupling constants, J(C,C), calculated at the SOPPA level for 50 mono-, bi- and polycycloalkanes in 10 previous papers are put in order and discussed on unified grounds. Basic structural trends of J(C,C) established in the original publications are summarized and briefly outlined for the representative series. Many unknown couplings are predicted with high reliability, and this provides a good reference data set and a practical guide to the structural elucidation of saturated carbocycles by means of J(C,C) coupling constants.
Krivdin
Leonid B
LB
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky Street 1, 664033 Irkutsk, Russia. krivdin@irk.ru