Genesis of Polynitrogen Compounds Employing Silicon Substituted cyclo[18]carbon: A DFT Investigation

Activation of molecular N₂ and its catalytic ability to form NH₃ using C₁₇Si has been already reported. This current study reports the formation of exclusive polynitrogen clusters (N₄ and N₅) on the C₁₇Si ring. The clusters are generated using N₂ and N₃ respectively. Physical and chemical property analyses of the clusters show that the N₅ cluster exhibits greater stability than N₄. The former is seen to experience reduced molecular strain compared to the latter owing to its co-planar geometry. The thermodynamic calculations of the systems further show that the formation of the N₅ cluster is spontaneous compared to N₄ on the C₁₇Si ring.