Both the aforementioned methods were found successful to obtain the activated nitrogen as a stable product. However, the substitution of hetero-nitrogen by phosphorus is more prolific to yield stable derivatives with lower activation energy. Thus, we continued our quest to convert activated nitrogen to ammonia with phosphorus substituted carbene. Electronic level investigations are carried out to explore the electron transfer mechanism of different reactions involved in the nitrogen activation process and the understanding of the role of the hetero atom and the substitution at the heteroatom.