Mechanistic Inquisition on the Reduction of C 17 Si(NH 2 ) 2 to NH 3 : A DFT Study.

Activation of molecular nitrogen by silicon-substituted cyclo[18]carbon and its ability to produce the C 17 Si-(NH 2 ) 2 derivative, as the precursor of NH 3 , has been recently reported. This specific acquisition has piqued an interest to investigate the possibility of NH 3 formation with further addition of H 2 molecules in the gaseous reaction media. The current investigations reported in this article show that two moles of molecular H 2 generate two molecules of NH 3 and a C 17 Si-H 2 byproduct from its precursor. The catalyst gets restored by an in situ reaction between some unreacted C 17 Si-N 2 and the byproduct in the media. This reaction also produces the next C 17 Si-(NH) 2 adduct, which restarts the catalytic cycle for NH 3 production again.