The energy required for the formation of the pre-complex (5C CN ) is 4.9 kcal/mol and for the transition state is 5.7 kcal/mol. This implies that the reaction of the second carbene molecule is more facile than the first one. It is also observed that the azo derivative is highly stable. The Gibbs' free energy change of the total process is -54.8 kcal/mol. Thus, we may conclude that in the presence of a high concentration of carbene, the formation of the azo derivative will be predominant over the diazo derivative. It is found that 5 CN carbene is highly effective to activate nitrogen. However, Gibbs' free energy change for the formation of the diazo derivative is positive. Though the reaction of the second carbene molecule is effective to convert the diazo derivative to a highly stable azo derivative (free energy change is -54.8 kcal/mol) further investigation is carried forward by mutating the heteroatom of carbene to obtain a thermodynamically stable diazo derivative.