Journal of Physical Chemistry A, Vol.113, No.44, 12311-12321, 2009
Ab Initio Molecular Orbital Study of the Insertion of H-2 into POSS Compounds 2: The Substituent Effect and Larger Cages
The insertion of H-2 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, T-14 ([HSiO1.5](14)), and T-16 ([HSiO1.5](16)), and the same reaction for them. Furthermore, the possibility of the encapsulation of multiple H-2 molecules is discussed for T-14 and T-16