Theoretical nuclear spin–spin coupling constants using atom–atom polarizabilities. 13C?H and H?H′ 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.