Genesis of Polynitrogen Compounds employing Silicon Substituted Cyclo18Carbon: A DFT Investigation

• Published in: Chemphyschem p. e202400535
• Main Authors: Sen, Sobitri, Bag, Arijit, Pal, Sourav
• Format: Journal Article
• Language: English
• Published: 24.06.2024
• ISSN: 1439-7641; 1439-7641
• DOI: 10.1002/cphc.202400535

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.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.