The geometry optimization of all the compounds is carried out by employing M06-2X functional adapting with 6-311++G** basis set for all of the atoms in Gaussian 09 pack-age. Frequency calculations are carried out with the same level of theory to ensure that reactants, products and intermediates do not have any imaginary frequency and transition state has only one mode of imaginary frequency. The IRC calculations are executed to assure the truthfulness of the transition states reported here. The changed geometries along the reaction path during the carbene-N 2 reaction are obtained from the IRC computation in both directions from the respective transition state. Time-dependent density functional theory (TD-DFT) studies are also performed for all selected geometries along the reaction path.