Spin-spin coupling constants 13C-13C in structural studies:: XXXVIII.: Nonempirical calculations:: Oximes

Ab initio calculation of spin-spin coupling constants C-13-C-13 for a series of ketone oximes was carried out in a framework of the second order polarization propagator approximation (SOPPA). Taking into account the electron correlation effects and the use of special correlation-consistent basic sets including functions allowing for internal correlation and dense functions provided a good agreement between the calculated and experimental values. These results open new possibilities for the configurational assignment of imine nitrogen compounds.