期刊
JOURNAL OF STRUCTURAL CHEMISTRY
卷 54, 期 1, 页码 159-163出版社
SPRINGER
DOI: 10.1134/S002247661301023X
关键词
silsesquioxanes; endocomplexes; helium; cubic symmetry; structure; polarizability; PBE0; B3LYP; cc-pVTZ; MP2
Quantum chemical PBE0 and B3LYP/cc-pVTZ, PBE0, B3LYP, RHF and MP2/6-31G(d,p) methods are employed to calculate the structural parameters of octa(silsesquioxane) H8Si8O12 and octa(methylsilsesquioxane) Me8Si8O12. These molecules and complexes H@Me8Si8O12, He@Me8Si8O (12) (+) , and He@Me8Si8O12 have highly symmetric (O (h) ) equilibrium configurations. With the use of the PBE0 method and a cc-pVTZ multicenter basis set common for the complex and its components coincidence is achieved between the calculated polarizability of a free He atom and the experimental value of 0.21 (3) and the polarizability depression of 0.17 (3) was found for He@Me8Si8O12. In order to avoid the false conclusion about molecular symmetry the calculations of the structure of silsesquioxanes must be performed with sufficiently high accuracy (Int = ultrafine and Opt = tight in the use of the GAUSSIAN program).
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