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.