Abstract
The insertion of H2 molecules into the substituted cubic oligomeric silsesquioxanes (POSS), R8T8, [RSiO1.5]8; R = F, Li, CH3, and SiH3, was investigated in comparison with the parent H compound, [HSiO1.5]8, at the HF and second order perturbation theory (MP2) methods. Also investigated were the stabilities of isomers of larger size of POSS, T14 ([HSiO1.5]14), and T16 ([HSiO1.5]16), and the same reaction for them. Furthermore, the possibility of the encapsulation of multiple H2 molecules is discussed for T14 and T16.
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