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 Si-(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...

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Published inChemphyschem Vol. 25; no. 9; p. e202300723
Main Authors Sen, Sobitri, Bag, Arijit, Pal, Sourav
Format Journal Article
LanguageEnglish
Published Germany 02.05.2024
Subjects
Molecular H2 Addition
Regeneration of C17Si
C17Si-(NHn)2 (n=2 and 4) Adducts
NH3 Generation
CycloCarbon
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Summary:Activation of molecular nitrogen by silicon-substituted cyclo[18]carbon and its ability to produce the C Si-(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 C Si-H byproduct from its precursor. The catalyst gets restored by an in situ reaction between some unreacted C Si-N and the byproduct in the media. This reaction also produces the next C Si-(NH) adduct, which restarts the catalytic cycle for NH production again.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.202300723