Theoretical nuclear spin–spin coupling constants using atom–atom polarizabilities. 13CH and HH′ coupling constants of some [2.2.1] bicyclic compounds using the INDO approximation

Theoretical nuclear spin–spin coupling constants are calculated using mutual and self atom–atom polarizabilities according to a theory where no semi‐empirical parameters are used, except Slater exponents which can be obtained from other sources. As an application, the 13CH and HH′ couplings of some [2.2.1] bicyclic compounds are calculated with the aid of INDO molecular orbitals and compared with the experimentally obtained coupling constants.