ISSN:
0192-8651
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The geometry optimizations for several conformations of tri-, tetra-, and pentacyclosiloxane (H2SiO)n (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 (D4) occurs at the highly symmetric D4h structure. In contrast, several, nearly isoenergetic, minima are found on the D5 surface. These have C1, C2, Cs, and D5h symmetries. While the C1 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. © 1996 by John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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