Name
Abstract | ||
|---|---|---|
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 (D-4) occurs at the highly symmetric D-4h structure. In contrast, several, nearly isoenergetic, minima are found on the D-5 surface. These have C-1, C-2, C-S, and D-5h symmetries. While the C-1 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. (C) 1996 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1996 | 10.1002/(SICI)1096-987X(19960715)17:9<1163::AID-JCC9>3.0.CO;2-Q | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Field | DocType | Volume |
Tetra,Perturbation theory,Computational chemistry,Chemistry,Maxima and minima,Ab initio,Homogeneous space | Journal | 17 |
Issue | ISSN | Citations |
9 | 0192-8651 | 1 |
PageRank | References | Authors |
0.61 | 0 | 3 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Takako Kudo | 1 | 1 | 0.94 |
| Fujiko Hashimoto | 2 | 1 | 0.61 |
| Mark S. Gordon | 3 | 283 | 25.73 |