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Ab initio study of cyclic siloxanes (H2SiO)n:n = 3, 4, 5

✍ Scribed by Kudo, Takako; Hashimoto, Fujiko; Gordon, Mark S.

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 482 KB
Volume: 17
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19960715)17:9<1163::aid-jcc9>3.0.co;2-q

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✦ Synopsis

The geometry optimizations for several conformations of tri-, tetra-, and pentacyclosiloxane (H,SiO), ( n = 3, 4, and 5) were carried out, and the relative stabilities were compared at the Hartree-Fock (HF) and second order perturbation theory (MP2) levels of theory using the 6-31G* and 6-311G(d, p ) basis sets. At the highest levels of theory, the only minimum for n = 4 (0,) occurs at the highly symmetric D4, structure. In contrast, several, nearly isoenergetic, minima are found on the D, surface. These have C,, C,, C,, and D,, symmetries. While the C , structure has the lowest MP2/6-311G(d, p ) energy, this species is predicted to be highly fluxional, and the distribution of isomers is dependent on temperature.

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