✦ LIBER ✦

A comparative ab initio study of the H2SiN+ and H2CN+

✍ Scribed by J.R. Flores; J. Largo-Cabrerizo

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 518 KB
Volume: 142
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80914-4

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✦ Synopsis

Ab initio molecular-orbital calculations have been carried out on the H,SiN+ cation (C,,). In contrast with the isovalent H&N+ ion (C,,), a triplet state ('AZ) is the most stable, but the singlet state ('A, ) appears to be a local minimum, even at correlated levels. However, this singlet species isexpected to have a very low barrierto isomerization into HSiNH+. Comparisons are made with other nitrenes and vinylidenes.

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