The electronic probability distributions of these orbitals are presented in Figure Thus, it is expected that the interaction between NHC and N 2 would be the same as it is observed for carbene -SO 2 reaction. Park et al. come to a similar conclusion through a DFT it could be concluded that 3σ 2 g electron of N 2 is donated to the carbene first. It is exactly the reverse of the conclusion drawn by Park et al. However, this is explainable. Though the nitrogen atom is highly electronegative, accepting an electron pair from carbene at a π * orbital of a small molecule like N 2 with a triple bond, is improbable. Henceforth, the electronic mechanism of the carbene -N 2 reaction is investigated.