Calculations of Hyperfine Coupling Constants of Organic Radicals: an Evaluation of Methods.

R. Batra, M. Spichty, B. Giese, K.N. Houk, G. Gescheidt

Institute for Organic Chemistry, St. Johanns -Ring 19, 4056 Basel, Switzerland
The performance of semi-empirical, ab initio and DFT methods for the calculation of hyperfine coupling constants (hfcs) on a range of different organic charged and neutral radicals were compared. The examined molecules had up to 12 heavy atoms and included hydrocarbons, pi- systems, rigid and flexible systems and heteroatomic compounds. The aim of this work was to investigate whether there is an efficient and reliable procedure to obtain hfcs which help elucidate the structure of radical species. The calculation of the Fermi contact interaction with DFT methods shows very promising results.

Citations

  1. R. Batra, M. Spichty, B. Giese, K.N. Houk, G. Gescheidt, J. Phys. Chem., submitted.
  2. V.G. Malkin, O.L. Malkina, L.A. Eriksson, D.R. Salahub in Modern Density Functional Theory (Chapter 9), J.M. Seminario, P. Politzer Ed., Elsevier, 1995.