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

Activation of molecular N and its catalytic ability to form NH using CSi has been already reported. This current study reports the formation of exclusive polynitrogen clusters (N and N) on the CSi ring. The clusters are generated using N and N respectively.

Mechanistic Inquisition on the Reduction of CSi(NH) to NH: A DFT Study.

Activation of molecular nitrogen by silicon-substituted cyclo[18]carbon and its ability to produce the CSi-(NH) derivative, as the precursor of NH, has been recently reported. This specific acquisition has piqued an interest to investigate the possibility of NH formation with further addition of H molecules in the gaseous reaction media. The current investigations reported in this article show that two moles of molecular H generate two molecules of NH and a CSi-H byproduct from its precursor.

Activation and Conversion of Molecular Nitrogen to the Precursor of Ammonia on Silicon Substituted Cyclo[18]Carbon: a DFT Design.

Recent synthesis of sp-hybridized cyclo[18]carbon allotrope has attracted immense curiosity. Since then, a generous amount of theoretical studies concerning aromaticity, adsorption, and spectra of the molecule have been performed. However, very few stuides have been carried out concerning its reactivities and catalytic behaviour.