✦ LIBER ✦

Ab initio study of ion-molecule reactions between H2SiNH and NH3

✍ Scribed by Susumu Kawauchi; Akitomo Tachibana; Tokio Yamabe

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 510 KB
Volume: 5
Category: Article
ISSN: 1042-7163
DOI: 10.1002/hc.520050520

No coin nor oath required. For personal study only.

✦ Synopsis

Ion-molecule reaction pathways between H-SiNH; and NH3 have been examined by ab initio quantum chemical techniques using polarized split-valence basis sets and including the effects of electron cowelation and zero-point energy corrections. The proton transfer (PT), hydrogen abstraction (HA), electron transfer (ET), and hydride transfer (HT) processes are thermodynamically unfavorable. The eliminative addition (EA) processes, in spite of their exothermicities, are also unfavorable, because they have activation barriers. The ammonia exchange (AE) process is most likely to occur among the reactions between H-SiNHS and NH3 without an activation barrier. Therefore, H.&NH2+ indicates apparent unreactivity toward NH3. This agrees well with the experimental result reported by Haller that SiHd' apparently does not react with NH3. Dedicated to Prof. Adrian Gibbs Brook on the occasion of his seventieth birthday.

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