Genesis of Polynitrogen Compounds employing Silicon Substituted Cyclo[18]Carbon: A DFT Investigation

Activation of molecular N 2 and its catalytic ability to form NH 3 using C 17 Si has been already reported. This current study reports the formation of exclusive polynitrogen clusters (N 4 and N 5 ) on the C 17 Si ring. The clusters are generated using N 2 and N 3 respectively. Physical and chemical property analyses of the clusters show that the N 5 cluster exhibits greater stability than N 4 . 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 N 5 cluster is spontaneous compared to N 4 on the C 17 Si ring.