Ab Initio Studies of the [AX]2 Spin Systems of cis‐ and trans‐N2F2

Ab initio calculations of all indirect spin–spin coupling constants in the cis and trans isomers of N2F2 are discussed. The accuracy of the theoretical results is estimated and their values are compared with recent experimental data. Ab initio calculated values can be helpful in the analysis of the spectrum of [AX]2 spin systems as they are sufficiently accurate and provide information not available from experiment.