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

Area of Science:

• Materials Science
• Computational Chemistry
• Catalysis

Background:

• Previous research demonstrated C17Si's ability to activate molecular nitrogen (N2) for ammonia (NH3) synthesis.
• The catalytic potential of C17Si for nitrogen fixation remains an active area of investigation.

Purpose of the Study:

• To investigate the formation of exclusive polynitrogen clusters on the C17Si ring.
• To analyze the stability and properties of these novel nitrogen clusters.

Main Methods:

• Generation of polynitrogen clusters (N4 and N5) using N2 and N3 precursors.
• Physical and chemical property analysis of the generated clusters.
• Thermodynamic calculations to assess formation spontaneity and stability.

Main Results:

• Exclusive formation of N4 and N5 clusters on the C17Si ring.
• N5 cluster exhibits higher stability and reduced molecular strain compared to N4.
• Thermodynamic analysis confirms spontaneous formation of N5 over N4.

Conclusions:

• The C17Si ring facilitates the formation of stable polynitrogen clusters.
• The N5 cluster represents a more stable and readily formed species on the C17Si scaffold.
• These findings advance the understanding of nitrogen cluster chemistry and potential catalytic applications.