The electronic and structural properties of molecules (octahydrosilsesquioxane, H8Si8O12), the monosubstituted
and higher phenyl-substituted octahydrosilsesquioxanes (PhH7Si8O12, Ph2H6Si8O12, (Ph-Ph)H7Si8O12, and
Ph8Si8O12), and crystals (H8Si8O12 and octa(phenylsilsesquioxane) acetone solvate (C48H40O12Si8·C3H6O)) have
been studied using plane-wave (PW), pseudo-potential (PP), and density functional theory and the generalized
gradient approximation (DFT-GGA) methods. The results show that the orbitals near the highest occupied
molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) (inclusive) for the phenyl-substituted polyhedral oligomeric silsesquioxane clusters and crystal are localized on the phenyl functional
groups, whereas for both isolated molecular and crystalline H8Si8O12, the HOMO is that with the lone pair on
the O atoms.
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