✦ LIBER ✦

Theoretical characterization of the potential energy surface for the reaction of SiH3 with NO2. Nitrosilane, silylnitrite, and the nitro-nitrite rearrangement

✍ Scribed by Theodore J. Packwood; Michael Page

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 806 KB
Volume: 216
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1234-8

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✦ Synopsis

Ab initio multicontlguration-based calculations have been performed on the nitro and nitrite adducts formed in the reaction between silyl radicals and nitrogen dioxide. Silyl radical binds to the nitrogen and oxygen atoms of NO1 with binding energies of about 53 and 77 kcal/mol, respectively. In marked contrast to the analogous isomerixation between nitromethane and methylnitrite, the potential energy surface for the isomerixation process SiH~02%XHsON0 has a low-energy and relatively tight transition state with closed-shell character, more closely resembling HNO,=HONO. Using Contlguration interaction energies computed at multiconfiguration self-consistent tleld structures, the following heats of formation are obtained: SiHsNOr, 1.5 kcal/mol; cis-SiHsONO, -2 1.7 kcal/mol; trans-SiHaONO, -22.7 kcal/mol, and SiHrO, -3.0 kcal/mol.

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